Molecule SMILES: CC1CC(=O)C2(C)CN12
Rotational constants A, B, C (GHz): 2.66626, 1.5227, 1.11989
Dipole moment mu (Debye): 2.2315
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1145.5812
Zero-point vibrational energy (Hartree): 0.170409
Internal energy at 0 K (Hartree): -403.164791
Internal energy at 298.15 K (Hartree): -403.156001
Enthalpy at 298.15 K (Hartree): -403.155057
Free energy at 298.15 K (Hartree): -403.197851
Heat capacity at 298.15 K (cal/mol K): 33.82
Atomization energy at 0 K (kcal/mol): -1936.457633496
Atomization energy at 298.15 K (kcal/mol): -1948.717276829
Atomization enthalpy at 298.15 K (kcal/mol): -1959.979180852
Atomization free energy at 298.15 K (kcal/mol): -1800.954595054