Molecule SMILES: CC1OC(=N)C1C(N)=O
Rotational constants A, B, C (GHz): 2.13353, 1.73106, 1.06319
Dipole moment mu (Debye): 1.1002
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1115.4785
Zero-point vibrational energy (Hartree): 0.135949
Internal energy at 0 K (Hartree): -455.18819
Internal energy at 298.15 K (Hartree): -455.179401
Enthalpy at 298.15 K (Hartree): -455.178457
Free energy at 298.15 K (Hartree): -455.222016
Heat capacity at 298.15 K (cal/mol K): 32.53
Atomization energy at 0 K (kcal/mol): -1666.2033123941
Atomization energy at 298.15 K (kcal/mol): -1675.796669986
Atomization enthalpy at 298.15 K (kcal/mol): -1685.279585994
Atomization free energy at 298.15 K (kcal/mol): -1550.673257913