Molecule SMILES: CC1C2CCC(=O)NC12
Rotational constants A, B, C (GHz): 2.76679, 1.37034, 1.17815
Dipole moment mu (Debye): 3.7708
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1134.9628
Zero-point vibrational energy (Hartree): 0.173423
Internal energy at 0 K (Hartree): -403.188681
Internal energy at 298.15 K (Hartree): -403.180433
Enthalpy at 298.15 K (Hartree): -403.179489
Free energy at 298.15 K (Hartree): -403.221547
Heat capacity at 298.15 K (cal/mol K): 32.156
Atomization energy at 0 K (kcal/mol): -1951.448823506
Atomization energy at 298.15 K (kcal/mol): -1964.0485767171
Atomization enthalpy at 298.15 K (kcal/mol): -1975.31048074
Atomization free energy at 298.15 K (kcal/mol): -1815.8240483181