Molecule SMILES: O=CC1C2CC3CN3C12
Rotational constants A, B, C (GHz): 2.63019, 1.69536, 1.48074
Dipole moment mu (Debye): 2.1985
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 964.8575
Zero-point vibrational energy (Hartree): 0.148925
Internal energy at 0 K (Hartree): -401.907395
Internal energy at 298.15 K (Hartree): -401.899889
Enthalpy at 298.15 K (Hartree): -401.898945
Free energy at 298.15 K (Hartree): -401.939659
Heat capacity at 298.15 K (cal/mol K): 29.042
Atomization energy at 0 K (kcal/mol): -1775.2819468461
Atomization energy at 298.15 K (kcal/mol): -1786.5702062471
Atomization enthalpy at 298.15 K (kcal/mol): -1796.64611826
Atomization free energy at 298.15 K (kcal/mol): -1652.6503730121