Molecule SMILES: CC1(C)C2C(CN12)C=O
Rotational constants A, B, C (GHz): 3.80623, 0.9631, 0.93725
Dipole moment mu (Debye): 2.4733
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1343.8794
Zero-point vibrational energy (Hartree): 0.169262
Internal energy at 0 K (Hartree): -403.115122
Internal energy at 298.15 K (Hartree): -403.10602
Enthalpy at 298.15 K (Hartree): -403.105076
Free energy at 298.15 K (Hartree): -403.148905
Heat capacity at 298.15 K (cal/mol K): 34.22
Atomization energy at 0 K (kcal/mol): -1905.2898889751
Atomization energy at 298.15 K (kcal/mol): -1917.3537495001
Atomization enthalpy at 298.15 K (kcal/mol): -1928.615653523
Atomization free energy at 298.15 K (kcal/mol): -1770.2405395401