Molecule SMILES: CC1NC(=O)CC1O
Rotational constants A, B, C (GHz): 3.33701, 1.76213, 1.35256
Dipole moment mu (Debye): 2.9952
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 932.8377
Zero-point vibrational energy (Hartree): 0.142865
Internal energy at 0 K (Hartree): -401.049763
Internal energy at 298.15 K (Hartree): -401.041889
Enthalpy at 298.15 K (Hartree): -401.040945
Free energy at 298.15 K (Hartree): -401.081822
Heat capacity at 298.15 K (cal/mol K): 29.777
Atomization energy at 0 K (kcal/mol): -1631.791346343
Atomization energy at 298.15 K (kcal/mol): -1641.9588746701
Atomization enthalpy at 298.15 K (kcal/mol): -1651.442418187
Atomization free energy at 298.15 K (kcal/mol): -1517.902227897