Molecule SMILES: CC1N2C3CC2C13CO
Rotational constants A, B, C (GHz): 2.29708, 1.74534, 1.21252
Dipole moment mu (Debye): 2.9142
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1090.7268
Zero-point vibrational energy (Hartree): 0.170397
Internal energy at 0 K (Hartree): -403.046072
Internal energy at 298.15 K (Hartree): -403.037528
Enthalpy at 298.15 K (Hartree): -403.036583
Free energy at 298.15 K (Hartree): -403.07913
Heat capacity at 298.15 K (cal/mol K): 32.82
Atomization energy at 0 K (kcal/mol): -1861.960392525
Atomization energy at 298.15 K (kcal/mol): -1874.3744030721
Atomization enthalpy at 298.15 K (kcal/mol): -1885.635679586
Atomization free energy at 298.15 K (kcal/mol): -1726.4560990651