Molecule SMILES: CC12CC1(CO)N1CC21
Rotational constants A, B, C (GHz): 2.4649, 1.49937, 1.19403
Dipole moment mu (Debye): 2.3713
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1125.1996
Zero-point vibrational energy (Hartree): 0.170539
Internal energy at 0 K (Hartree): -403.082512
Internal energy at 298.15 K (Hartree): -403.073746
Enthalpy at 298.15 K (Hartree): -403.072802
Free energy at 298.15 K (Hartree): -403.115867
Heat capacity at 298.15 K (cal/mol K): 33.7
Atomization energy at 0 K (kcal/mol): -1884.8268204851
Atomization energy at 298.15 K (kcal/mol): -1897.1015240341
Atomization enthalpy at 298.15 K (kcal/mol): -1908.363428057
Atomization free energy at 298.15 K (kcal/mol): -1749.508897198