Molecule SMILES: CC1(CO)NC(=O)C1O
Rotational constants A, B, C (GHz): 2.63772, 1.2281, 1.02536
Dipole moment mu (Debye): 1.3955
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1199.851
Zero-point vibrational energy (Hartree): 0.145344
Internal energy at 0 K (Hartree): -476.233567
Internal energy at 298.15 K (Hartree): -476.223706
Enthalpy at 298.15 K (Hartree): -476.222762
Free energy at 298.15 K (Hartree): -476.268321
Heat capacity at 298.15 K (cal/mol K): 35.63
Atomization energy at 0 K (kcal/mol): -1706.606106868
Atomization energy at 298.15 K (kcal/mol): -1716.4153275561
Atomization enthalpy at 298.15 K (kcal/mol): -1726.491239569
Atomization free energy at 298.15 K (kcal/mol): -1585.0249831001