Molecule SMILES: CC1C(C)C2(CN2)C1=O
Rotational constants A, B, C (GHz): 2.27663, 1.55521, 1.08827
Dipole moment mu (Debye): 4.1391
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1179.3368
Zero-point vibrational energy (Hartree): 0.169609
Internal energy at 0 K (Hartree): -403.132945
Internal energy at 298.15 K (Hartree): -403.12358
Enthalpy at 298.15 K (Hartree): -403.122635
Free energy at 298.15 K (Hartree): -403.167182
Heat capacity at 298.15 K (cal/mol K): 34.731
Atomization energy at 0 K (kcal/mol): -1916.4739818821
Atomization energy at 298.15 K (kcal/mol): -1928.3728075401
Atomization enthalpy at 298.15 K (kcal/mol): -1939.634084054
Atomization free energy at 298.15 K (kcal/mol): -1781.7095215331