Molecule SMILES: O=C1C=C(C#N)C2OC12
Rotational constants A, B, C (GHz): 3.67939, 1.26067, 0.99005
Dipole moment mu (Debye): 2.0288
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.1184
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 1087.4476
Zero-point vibrational energy (Hartree): 0.077792
Internal energy at 0 K (Hartree): -435.491054
Internal energy at 298.15 K (Hartree): -435.484082
Enthalpy at 298.15 K (Hartree): -435.483138
Free energy at 298.15 K (Hartree): -435.522825
Heat capacity at 298.15 K (cal/mol K): 25.596
Atomization energy at 0 K (kcal/mol): -1378.3762292561
Atomization energy at 298.15 K (kcal/mol): -1384.6676344901
Atomization enthalpy at 298.15 K (kcal/mol): -1391.185570473
Atomization free energy at 298.15 K (kcal/mol): -1295.2921551291