Molecule SMILES: CC12CC3C(C1C=O)N23
Rotational constants A, B, C (GHz): 2.54429, 1.69095, 1.3985
Dipole moment mu (Debye): 1.1549
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 994.8273
Zero-point vibrational energy (Hartree): 0.147048
Internal energy at 0 K (Hartree): -401.903519
Internal energy at 298.15 K (Hartree): -401.895574
Enthalpy at 298.15 K (Hartree): -401.89463
Free energy at 298.15 K (Hartree): -401.936077
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -1772.8497219621
Atomization energy at 298.15 K (kcal/mol): -1783.8625049121
Atomization enthalpy at 298.15 K (kcal/mol): -1793.938416925
Atomization free energy at 298.15 K (kcal/mol): -1650.4026357741