Molecule SMILES: CCC12NC1(C)CC2O
Rotational constants A, B, C (GHz): 2.05991, 1.51336, 1.08964
Dipole moment mu (Debye): 2.1318
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1240.0619
Zero-point vibrational energy (Hartree): 0.192687
Internal energy at 0 K (Hartree): -404.319431
Internal energy at 298.15 K (Hartree): -404.309477
Enthalpy at 298.15 K (Hartree): -404.308533
Free energy at 298.15 K (Hartree): -404.354111
Heat capacity at 298.15 K (cal/mol K): 37.39
Atomization energy at 0 K (kcal/mol): -2033.153005342
Atomization energy at 298.15 K (kcal/mol): -2046.4593336871
Atomization enthalpy at 298.15 K (kcal/mol): -2058.90722972
Atomization free energy at 298.15 K (kcal/mol): -1885.295569708