Molecule SMILES: CC12CCC1N2CC=O
Rotational constants A, B, C (GHz): 3.17777, 1.01509, 0.89019
Dipole moment mu (Debye): 3.1605
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1366.7081
Zero-point vibrational energy (Hartree): 0.168844
Internal energy at 0 K (Hartree): -403.113148
Internal energy at 298.15 K (Hartree): -403.103949
Enthalpy at 298.15 K (Hartree): -403.103005
Free energy at 298.15 K (Hartree): -403.147946
Heat capacity at 298.15 K (cal/mol K): 33.834
Atomization energy at 0 K (kcal/mol): -1904.0511862091
Atomization energy at 298.15 K (kcal/mol): -1916.0541783611
Atomization enthalpy at 298.15 K (kcal/mol): -1927.316082384
Atomization free energy at 298.15 K (kcal/mol): -1769.6387584091