Molecule SMILES: CC1NC(C=O)C1O
Rotational constants A, B, C (GHz): 2.72255, 1.91908, 1.65056
Dipole moment mu (Debye): 3.2472
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 877.2097
Zero-point vibrational energy (Hartree): 0.141207
Internal energy at 0 K (Hartree): -400.98025
Internal energy at 298.15 K (Hartree): -400.971999
Enthalpy at 298.15 K (Hartree): -400.971055
Free energy at 298.15 K (Hartree): -401.013329
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -1588.171313226
Atomization energy at 298.15 K (kcal/mol): -1598.10227066
Atomization enthalpy at 298.15 K (kcal/mol): -1607.585814177
Atomization free energy at 298.15 K (kcal/mol): -1474.92225396