Molecule SMILES: CC12CC3C4C(O1)C2N34
Rotational constants A, B, C (GHz): 3.24852, 1.9224, 1.66222
Dipole moment mu (Debye): 0.6762
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 875.7561
Zero-point vibrational energy (Hartree): 0.149629
Internal energy at 0 K (Hartree): -401.898717
Internal energy at 298.15 K (Hartree): -401.892185
Enthalpy at 298.15 K (Hartree): -401.89124
Free energy at 298.15 K (Hartree): -401.929146
Heat capacity at 298.15 K (cal/mol K): 27.579
Atomization energy at 0 K (kcal/mol): -1769.836423744
Atomization energy at 298.15 K (kcal/mol): -1781.7358769111
Atomization enthalpy at 298.15 K (kcal/mol): -1791.811161415
Atomization free energy at 298.15 K (kcal/mol): -1646.0533708951