Molecule SMILES: CC1C2CN2C2CC12O
Rotational constants A, B, C (GHz): 2.38611, 1.8133, 1.34125
Dipole moment mu (Debye): 2.5743
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1027.6472
Zero-point vibrational energy (Hartree): 0.171404
Internal energy at 0 K (Hartree): -403.103764
Internal energy at 298.15 K (Hartree): -403.095621
Enthalpy at 298.15 K (Hartree): -403.094676
Free energy at 298.15 K (Hartree): -403.135787
Heat capacity at 298.15 K (cal/mol K): 32.978
Atomization energy at 0 K (kcal/mol): -1898.1626417531
Atomization energy at 298.15 K (kcal/mol): -1910.8282834091
Atomization enthalpy at 298.15 K (kcal/mol): -1922.089559923
Atomization free energy at 298.15 K (kcal/mol): -1762.008876478