Molecule SMILES: C1CN1C(=O)CO
Rotational constants A, B, C (GHz): 6.35605, 1.75381, 1.45297
Dipole moment mu (Debye): 3.8156
Isotropic polarizability alpha (Bohr^3): 55.32
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 812.7204
Zero-point vibrational energy (Hartree): 0.112743
Internal energy at 0 K (Hartree): -361.704371
Internal energy at 298.15 K (Hartree): -361.697154
Enthalpy at 298.15 K (Hartree): -361.69621
Free energy at 298.15 K (Hartree): -361.736093
Heat capacity at 298.15 K (cal/mol K): 25.069
Atomization energy at 0 K (kcal/mol): -1319.245428677
Atomization energy at 298.15 K (kcal/mol): -1327.158944676
Atomization enthalpy at 298.15 K (kcal/mol): -1334.864127687
Atomization free energy at 298.15 K (kcal/mol): -1227.642919875