Molecule SMILES: CC1C2CN(CC=O)C12
Rotational constants A, B, C (GHz): 3.44955, 0.95487, 0.86839
Dipole moment mu (Debye): 3.1467
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1388.2885
Zero-point vibrational energy (Hartree): 0.169262
Internal energy at 0 K (Hartree): -403.102683
Internal energy at 298.15 K (Hartree): -403.093571
Enthalpy at 298.15 K (Hartree): -403.092627
Free energy at 298.15 K (Hartree): -403.137385
Heat capacity at 298.15 K (cal/mol K): 33.412
Atomization energy at 0 K (kcal/mol): -1897.4843045241
Atomization energy at 298.15 K (kcal/mol): -1909.5418899591
Atomization enthalpy at 298.15 K (kcal/mol): -1920.803793982
Atomization free energy at 298.15 K (kcal/mol): -1763.01163586