Molecule SMILES: CC1=CNC(=O)C1O
Rotational constants A, B, C (GHz): 3.46387, 1.95635, 1.30847
Dipole moment mu (Debye): 3.0007
Isotropic polarizability alpha (Bohr^3): 63.76
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 900.8403
Zero-point vibrational energy (Hartree): 0.118679
Internal energy at 0 K (Hartree): -399.841507
Internal energy at 298.15 K (Hartree): -399.833721
Enthalpy at 298.15 K (Hartree): -399.832777
Free energy at 298.15 K (Hartree): -399.873452
Heat capacity at 298.15 K (cal/mol K): 28.621
Atomization energy at 0 K (kcal/mol): -1501.451451953
Atomization energy at 298.15 K (kcal/mol): -1509.8970955841
Atomization enthalpy at 298.15 K (kcal/mol): -1518.1946470911
Atomization free energy at 298.15 K (kcal/mol): -1400.861759253