Molecule SMILES: CN=C1OCC1(O)C=O
Rotational constants A, B, C (GHz): 2.75799, 1.18865, 1.0419
Dipole moment mu (Debye): 2.3112
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1202.9998
Zero-point vibrational energy (Hartree): 0.121771
Internal energy at 0 K (Hartree): -475.014889
Internal energy at 298.15 K (Hartree): -475.005752
Enthalpy at 298.15 K (Hartree): -475.004808
Free energy at 298.15 K (Hartree): -475.049388
Heat capacity at 298.15 K (cal/mol K): 31.926
Atomization energy at 0 K (kcal/mol): -1569.72631368
Atomization energy at 298.15 K (kcal/mol): -1578.212745396
Atomization enthalpy at 298.15 K (kcal/mol): -1587.102665399
Atomization free energy at 298.15 K (kcal/mol): -1461.356136889