Molecule SMILES: CN1C2CC1(C)CC2=O
Rotational constants A, B, C (GHz): 2.74902, 1.51824, 1.23325
Dipole moment mu (Debye): 3.6335
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1090.5033
Zero-point vibrational energy (Hartree): 0.170522
Internal energy at 0 K (Hartree): -403.137892
Internal energy at 298.15 K (Hartree): -403.129511
Enthalpy at 298.15 K (Hartree): -403.128566
Free energy at 298.15 K (Hartree): -403.170241
Heat capacity at 298.15 K (cal/mol K): 33.269
Atomization energy at 0 K (kcal/mol): -1919.5782689051
Atomization energy at 298.15 K (kcal/mol): -1932.094563419
Atomization enthalpy at 298.15 K (kcal/mol): -1943.355839933
Atomization free energy at 298.15 K (kcal/mol): -1783.629071564