Molecule SMILES: CCN1C2CC1(C2)C=O
Rotational constants A, B, C (GHz): 1.98781, 1.67256, 1.11651
Dipole moment mu (Debye): 2.221
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1169.1501
Zero-point vibrational energy (Hartree): 0.169629
Internal energy at 0 K (Hartree): -403.078693
Internal energy at 298.15 K (Hartree): -403.069852
Enthalpy at 298.15 K (Hartree): -403.068908
Free energy at 298.15 K (Hartree): -403.112779
Heat capacity at 298.15 K (cal/mol K): 33.136
Atomization energy at 0 K (kcal/mol): -1882.430363614
Atomization energy at 298.15 K (kcal/mol): -1894.6580039881
Atomization enthalpy at 298.15 K (kcal/mol): -1905.919908011
Atomization free energy at 298.15 K (kcal/mol): -1747.571149406