Molecule SMILES: CC1C(C)N1C=O
Rotational constants A, B, C (GHz): 3.63289, 2.33312, 1.83578
Dipole moment mu (Debye): 3.6991
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 757.3529
Zero-point vibrational energy (Hartree): 0.135375
Internal energy at 0 K (Hartree): -325.778444
Internal energy at 298.15 K (Hartree): -325.770619
Enthalpy at 298.15 K (Hartree): -325.769675
Free energy at 298.15 K (Hartree): -325.810257
Heat capacity at 298.15 K (cal/mol K): 27.489
Atomization energy at 0 K (kcal/mol): -1502.060135683
Atomization energy at 298.15 K (kcal/mol): -1511.3698592071
Atomization enthalpy at 298.15 K (kcal/mol): -1520.261034228
Atomization free energy at 298.15 K (kcal/mol): -1397.3997921