Molecule SMILES: CC12CC3C1N2C3CO
Rotational constants A, B, C (GHz): 3.48361, 1.22772, 1.04725
Dipole moment mu (Debye): 2.9675
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1203.3698
Zero-point vibrational energy (Hartree): 0.171436
Internal energy at 0 K (Hartree): -403.084114
Internal energy at 298.15 K (Hartree): -403.075894
Enthalpy at 298.15 K (Hartree): -403.074949
Free energy at 298.15 K (Hartree): -403.116696
Heat capacity at 298.15 K (cal/mol K): 32.316
Atomization energy at 0 K (kcal/mol): -1885.832089903
Atomization energy at 298.15 K (kcal/mol): -1898.4494133661
Atomization enthalpy at 298.15 K (kcal/mol): -1909.71068988
Atomization free energy at 298.15 K (kcal/mol): -1750.0291021591