Molecule SMILES: CC12CC1(C=O)C1CN21
Rotational constants A, B, C (GHz): 2.64524, 1.59283, 1.34353
Dipole moment mu (Debye): 1.9312
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1018.3526
Zero-point vibrational energy (Hartree): 0.146777
Internal energy at 0 K (Hartree): -401.90324
Internal energy at 298.15 K (Hartree): -401.895118
Enthalpy at 298.15 K (Hartree): -401.894173
Free energy at 298.15 K (Hartree): -401.935671
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -1772.674646951
Atomization energy at 298.15 K (kcal/mol): -1783.5763608081
Atomization enthalpy at 298.15 K (kcal/mol): -1793.651645312
Atomization free energy at 298.15 K (kcal/mol): -1650.1478671201