Molecule SMILES: CC(=O)C1(C)CC(=N)O1
Rotational constants A, B, C (GHz): 2.78069, 1.29742, 1.08253
Dipole moment mu (Debye): 0.8682
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1165.895
Zero-point vibrational energy (Hartree): 0.144735
Internal energy at 0 K (Hartree): -439.113373
Internal energy at 298.15 K (Hartree): -439.104005
Enthalpy at 298.15 K (Hartree): -439.103061
Free energy at 298.15 K (Hartree): -439.148198
Heat capacity at 298.15 K (cal/mol K): 34.154
Atomization energy at 0 K (kcal/mol): -1767.8591428851
Atomization energy at 298.15 K (kcal/mol): -1777.9783530191
Atomization enthalpy at 298.15 K (kcal/mol): -1788.054265032
Atomization free energy at 298.15 K (kcal/mol): -1646.5785959281