Molecule SMILES: C1CC1NC(=O)CO
Rotational constants A, B, C (GHz): 6.64198, 0.93058, 0.87831
Dipole moment mu (Debye): 4.3554
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1312.6676
Zero-point vibrational energy (Hartree): 0.141273
Internal energy at 0 K (Hartree): -401.009279
Internal energy at 298.15 K (Hartree): -401.000546
Enthalpy at 298.15 K (Hartree): -400.999601
Free energy at 298.15 K (Hartree): -401.045929
Heat capacity at 298.15 K (cal/mol K): 30.666
Atomization energy at 0 K (kcal/mol): -1606.387271987
Atomization energy at 298.15 K (kcal/mol): -1616.015770083
Atomization enthalpy at 298.15 K (kcal/mol): -1625.498686091
Atomization free energy at 298.15 K (kcal/mol): -1495.3790473601