Molecule SMILES: CCC1(C)NC1C1CO1
Rotational constants A, B, C (GHz): 3.03166, 0.92464, 0.85226
Dipole moment mu (Debye): 2.6131
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1486.945
Zero-point vibrational energy (Hartree): 0.192684
Internal energy at 0 K (Hartree): -404.30646
Internal energy at 298.15 K (Hartree): -404.296499
Enthalpy at 298.15 K (Hartree): -404.295555
Free energy at 298.15 K (Hartree): -404.341894
Heat capacity at 298.15 K (cal/mol K): 36.735
Atomization energy at 0 K (kcal/mol): -2025.0135861031
Atomization energy at 298.15 K (kcal/mol): -2038.315521885
Atomization enthalpy at 298.15 K (kcal/mol): -2050.763417918
Atomization free energy at 298.15 K (kcal/mol): -1877.6292922551