Molecule SMILES: CC1C2CC3C(O)C3N12
Rotational constants A, B, C (GHz): 2.3506, 1.80908, 1.41261
Dipole moment mu (Debye): 2.4448
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1014.602
Zero-point vibrational energy (Hartree): 0.171775
Internal energy at 0 K (Hartree): -403.085714
Internal energy at 298.15 K (Hartree): -403.07746
Enthalpy at 298.15 K (Hartree): -403.076516
Free energy at 298.15 K (Hartree): -403.118417
Heat capacity at 298.15 K (cal/mol K): 32.405
Atomization energy at 0 K (kcal/mol): -1886.8361043031
Atomization energy at 298.15 K (kcal/mol): -1899.4320924601
Atomization enthalpy at 298.15 K (kcal/mol): -1910.693996483
Atomization free energy at 298.15 K (kcal/mol): -1751.1090451481