Molecule SMILES: CC1C(CC=O)C2CN12
Rotational constants A, B, C (GHz): 3.12262, 1.12401, 0.95972
Dipole moment mu (Debye): 2.0347
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1266.6155
Zero-point vibrational energy (Hartree): 0.169835
Internal energy at 0 K (Hartree): -403.109649
Internal energy at 298.15 K (Hartree): -403.100608
Enthalpy at 298.15 K (Hartree): -403.099664
Free energy at 298.15 K (Hartree): -403.14427
Heat capacity at 298.15 K (cal/mol K): 33.254
Atomization energy at 0 K (kcal/mol): -1901.8555322181
Atomization energy at 298.15 K (kcal/mol): -1913.9576707921
Atomization enthalpy at 298.15 K (kcal/mol): -1925.219574815
Atomization free energy at 298.15 K (kcal/mol): -1767.3320353251