Molecule SMILES: CC1N2CC1(C2)C(C)=O
Rotational constants A, B, C (GHz): 2.48109, 1.42389, 1.14345
Dipole moment mu (Debye): 2.4598
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1161.2579
Zero-point vibrational energy (Hartree): 0.169766
Internal energy at 0 K (Hartree): -403.088453
Internal energy at 298.15 K (Hartree): -403.079319
Enthalpy at 298.15 K (Hartree): -403.078375
Free energy at 298.15 K (Hartree): -403.123222
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -1888.5548514541
Atomization energy at 298.15 K (kcal/mol): -1900.5986316911
Atomization enthalpy at 298.15 K (kcal/mol): -1911.860535714
Atomization free energy at 298.15 K (kcal/mol): -1754.124225893