Molecule SMILES: CC1N(C)C2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.12894, 1.74981, 1.13141
Dipole moment mu (Debye): 2.6561
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1144.012
Zero-point vibrational energy (Hartree): 0.16886
Internal energy at 0 K (Hartree): -403.127744
Internal energy at 298.15 K (Hartree): -403.118382
Enthalpy at 298.15 K (Hartree): -403.117438
Free energy at 298.15 K (Hartree): -403.161716
Heat capacity at 298.15 K (cal/mol K): 34.965
Atomization energy at 0 K (kcal/mol): -1913.210307573
Atomization energy at 298.15 K (kcal/mol): -1925.1110157581
Atomization enthalpy at 298.15 K (kcal/mol): -1936.372919781
Atomization free energy at 298.15 K (kcal/mol): -1778.2795573391