Molecule SMILES: O=C1OC2(CC1C2)C#N
Rotational constants A, B, C (GHz): 3.85624, 1.32013, 1.15895
Dipole moment mu (Debye): 4.4227
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1019.7111
Zero-point vibrational energy (Hartree): 0.102323
Internal energy at 0 K (Hartree): -436.708085
Internal energy at 298.15 K (Hartree): -436.701292
Enthalpy at 298.15 K (Hartree): -436.700348
Free energy at 298.15 K (Hartree): -436.739381
Heat capacity at 298.15 K (cal/mol K): 26.321
Atomization energy at 0 K (kcal/mol): -1514.2225151211
Atomization energy at 298.15 K (kcal/mol): -1522.4033499541
Atomization enthalpy at 298.15 K (kcal/mol): -1530.107277947
Atomization free energy at 298.15 K (kcal/mol): -1417.469412447