Molecule SMILES: O=CCOC1CC1C#N
Rotational constants A, B, C (GHz): 3.27303, 0.82398, 0.70055
Dipole moment mu (Debye): 5.1125
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1539.0759
Zero-point vibrational energy (Hartree): 0.121447
Internal energy at 0 K (Hartree): -437.873321
Internal energy at 298.15 K (Hartree): -437.864054
Enthalpy at 298.15 K (Hartree): -437.863109
Free energy at 298.15 K (Hartree): -437.909191
Heat capacity at 298.15 K (cal/mol K): 31.554
Atomization energy at 0 K (kcal/mol): -1617.566972331
Atomization energy at 298.15 K (kcal/mol): -1625.972455386
Atomization enthalpy at 298.15 K (kcal/mol): -1634.86174788
Atomization free energy at 298.15 K (kcal/mol): -1510.313134051