Molecule SMILES: CC1N(C)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.10215, 1.80313, 1.17541
Dipole moment mu (Debye): 2.9707
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1118.7633
Zero-point vibrational energy (Hartree): 0.170292
Internal energy at 0 K (Hartree): -403.150885
Internal energy at 298.15 K (Hartree): -403.142029
Enthalpy at 298.15 K (Hartree): -403.141085
Free energy at 298.15 K (Hartree): -403.184644
Heat capacity at 298.15 K (cal/mol K): 33.557
Atomization energy at 0 K (kcal/mol): -1927.7314933421
Atomization energy at 298.15 K (kcal/mol): -1939.949721081
Atomization enthalpy at 298.15 K (kcal/mol): -1951.211625104
Atomization free energy at 298.15 K (kcal/mol): -1792.667083691