Molecule SMILES: CCC12NC1C(C)C2O
Rotational constants A, B, C (GHz): 3.00727, 1.22967, 1.04746
Dipole moment mu (Debye): 2.5986
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1262.8004
Zero-point vibrational energy (Hartree): 0.193806
Internal energy at 0 K (Hartree): -404.316054
Internal energy at 298.15 K (Hartree): -404.306439
Enthalpy at 298.15 K (Hartree): -404.305495
Free energy at 298.15 K (Hartree): -404.350287
Heat capacity at 298.15 K (cal/mol K): 36.483
Atomization energy at 0 K (kcal/mol): -2031.033907449
Atomization energy at 298.15 K (kcal/mol): -2044.5529613451
Atomization enthalpy at 298.15 K (kcal/mol): -2057.000857378
Atomization free energy at 298.15 K (kcal/mol): -1882.895975292