Molecule SMILES: CC1(CC1)C1CC(=O)N1
Rotational constants A, B, C (GHz): 3.4979, 1.08419, 0.96167
Dipole moment mu (Debye): 3.7517
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1281.5419
Zero-point vibrational energy (Hartree): 0.170553
Internal energy at 0 K (Hartree): -403.164592
Internal energy at 298.15 K (Hartree): -403.155709
Enthalpy at 298.15 K (Hartree): -403.154765
Free energy at 298.15 K (Hartree): -403.198267
Heat capacity at 298.15 K (cal/mol K): 34.079
Atomization energy at 0 K (kcal/mol): -1936.3327592051
Atomization energy at 298.15 K (kcal/mol): -1948.5340442011
Atomization enthalpy at 298.15 K (kcal/mol): -1959.795948224
Atomization free energy at 298.15 K (kcal/mol): -1801.2156387981