Molecule SMILES: C1CC12CCNCC2=O
Rotational constants A, B, C (GHz): 2.47226, 1.64254, 1.12566
Dipole moment mu (Debye): 2.6017
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1118.8257
Zero-point vibrational energy (Hartree): 0.173098
Internal energy at 0 K (Hartree): -403.159887
Internal energy at 298.15 K (Hartree): -403.151766
Enthalpy at 298.15 K (Hartree): -403.150822
Free energy at 298.15 K (Hartree): -403.192697
Heat capacity at 298.15 K (cal/mol K): 31.922
Atomization energy at 0 K (kcal/mol): -1933.3803293601
Atomization energy at 298.15 K (kcal/mol): -1946.0597762141
Atomization enthalpy at 298.15 K (kcal/mol): -1957.321680237
Atomization free energy at 298.15 K (kcal/mol): -1797.720413668