Molecule SMILES: CC1=C(C#N)C2OC2C1
Rotational constants A, B, C (GHz): 2.54237, 1.55503, 1.04091
Dipole moment mu (Debye): 4.8653
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1118.966
Zero-point vibrational energy (Hartree): 0.124308
Internal energy at 0 K (Hartree): -400.764683
Internal energy at 298.15 K (Hartree): -400.756743
Enthalpy at 298.15 K (Hartree): -400.755799
Free energy at 298.15 K (Hartree): -400.79723
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1686.071502352
Atomization energy at 298.15 K (kcal/mol): -1695.310317359
Atomization enthalpy at 298.15 K (kcal/mol): -1704.200237362
Atomization free energy at 298.15 K (kcal/mol): -1576.988475337