Molecule SMILES: CC12CC3C(O)CC1N23
Rotational constants A, B, C (GHz): 3.65366, 1.36018, 1.22059
Dipole moment mu (Debye): 1.8855
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1090.4014
Zero-point vibrational energy (Hartree): 0.172317
Internal energy at 0 K (Hartree): -403.123076
Internal energy at 298.15 K (Hartree): -403.115057
Enthalpy at 298.15 K (Hartree): -403.114113
Free energy at 298.15 K (Hartree): -403.155172
Heat capacity at 298.15 K (cal/mol K): 31.988
Atomization energy at 0 K (kcal/mol): -1910.2810955611
Atomization energy at 298.15 K (kcal/mol): -1923.024548333
Atomization enthalpy at 298.15 K (kcal/mol): -1934.286452356
Atomization free energy at 298.15 K (kcal/mol): -1774.1731384431