Molecule SMILES: CC1CC2NC2(CO)C1
Rotational constants A, B, C (GHz): 3.70254, 1.03364, 0.92767
Dipole moment mu (Debye): 2.2948
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1352.9986
Zero-point vibrational energy (Hartree): 0.195347
Internal energy at 0 K (Hartree): -404.337553
Internal energy at 298.15 K (Hartree): -404.328459
Enthalpy at 298.15 K (Hartree): -404.327515
Free energy at 298.15 K (Hartree): -404.371455
Heat capacity at 298.15 K (cal/mol K): 35.144
Atomization energy at 0 K (kcal/mol): -2044.5247234401
Atomization energy at 298.15 K (kcal/mol): -2058.3707095251
Atomization enthalpy at 298.15 K (kcal/mol): -2070.818605558
Atomization free energy at 298.15 K (kcal/mol): -1896.1790858041