Molecule SMILES: CC1CN2CC1C(=O)C2
Rotational constants A, B, C (GHz): 2.12517, 2.02502, 1.42889
Dipole moment mu (Debye): 2.2874
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1001.3477
Zero-point vibrational energy (Hartree): 0.1736
Internal energy at 0 K (Hartree): -403.168662
Internal energy at 298.15 K (Hartree): -403.161068
Enthalpy at 298.15 K (Hartree): -403.160124
Free energy at 298.15 K (Hartree): -403.20054
Heat capacity at 298.15 K (cal/mol K): 30.602
Atomization energy at 0 K (kcal/mol): -1938.886720835
Atomization energy at 298.15 K (kcal/mol): -1951.8968649321
Atomization enthalpy at 298.15 K (kcal/mol): -1963.158768955
Atomization free energy at 298.15 K (kcal/mol): -1802.641966755