Molecule SMILES: C(C(=O)c1nnon1)O
Rotational constants A, B, C (GHz): 4.73161, 1.01152, 0.83769
Dipole moment mu (Debye): 3.7841
Isotropic polarizability alpha (Bohr^3): 57.88
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): -0.1017
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1238.8233
Zero-point vibrational energy (Hartree): 0.074901
Internal energy at 0 K (Hartree): -505.876811
Internal energy at 298.15 K (Hartree): -505.868721
Enthalpy at 298.15 K (Hartree): -505.867777
Free energy at 298.15 K (Hartree): -505.910637
Heat capacity at 298.15 K (cal/mol K): 27.337
Atomization energy at 0 K (kcal/mol): -1186.215403204
Atomization energy at 298.15 K (kcal/mol): -1191.803370849
Atomization enthalpy at 298.15 K (kcal/mol): -1198.321306832
Atomization free energy at 298.15 K (kcal/mol): -1103.548622562