Molecule SMILES: CC1N2CC(C=O)C12C
Rotational constants A, B, C (GHz): 2.02594, 1.57299, 1.40273
Dipole moment mu (Debye): 1.2459
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1092.6361
Zero-point vibrational energy (Hartree): 0.168967
Internal energy at 0 K (Hartree): -403.116909
Internal energy at 298.15 K (Hartree): -403.107526
Enthalpy at 298.15 K (Hartree): -403.106582
Free energy at 298.15 K (Hartree): -403.151078
Heat capacity at 298.15 K (cal/mol K): 34.444
Atomization energy at 0 K (kcal/mol): -1906.4112475581
Atomization energy at 298.15 K (kcal/mol): -1918.2987780541
Atomization enthalpy at 298.15 K (kcal/mol): -1929.560682077
Atomization free energy at 298.15 K (kcal/mol): -1771.604116597