Molecule SMILES: CC1(C)NC11CCC1=O
Rotational constants A, B, C (GHz): 2.51372, 1.46523, 1.12594
Dipole moment mu (Debye): 2.0454
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1163.2152
Zero-point vibrational energy (Hartree): 0.16914
Internal energy at 0 K (Hartree): -403.147315
Internal energy at 298.15 K (Hartree): -403.138025
Enthalpy at 298.15 K (Hartree): -403.13708
Free energy at 298.15 K (Hartree): -403.181067
Heat capacity at 298.15 K (cal/mol K): 35.06
Atomization energy at 0 K (kcal/mol): -1925.491286212
Atomization energy at 298.15 K (kcal/mol): -1937.4371750451
Atomization enthalpy at 298.15 K (kcal/mol): -1948.698451559
Atomization free energy at 298.15 K (kcal/mol): -1790.422483998