Molecule SMILES: CC1CC2(CC=O)NC12
Rotational constants A, B, C (GHz): 4.67248, 0.84846, 0.82017
Dipole moment mu (Debye): 2.971
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1460.9968
Zero-point vibrational energy (Hartree): 0.16951
Internal energy at 0 K (Hartree): -403.116546
Internal energy at 298.15 K (Hartree): -403.107342
Enthalpy at 298.15 K (Hartree): -403.106398
Free energy at 298.15 K (Hartree): -403.151427
Heat capacity at 298.15 K (cal/mol K): 33.807
Atomization energy at 0 K (kcal/mol): -1906.1834617911
Atomization energy at 298.15 K (kcal/mol): -1918.1833163981
Atomization enthalpy at 298.15 K (kcal/mol): -1929.445220421
Atomization free energy at 298.15 K (kcal/mol): -1771.8231172381