Molecule SMILES: CC1C2CC3C(CN13)O2
Rotational constants A, B, C (GHz): 2.58483, 2.04643, 1.76498
Dipole moment mu (Debye): 0.7115
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0952
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 901.8473
Zero-point vibrational energy (Hartree): 0.174642
Internal energy at 0 K (Hartree): -403.127236
Internal energy at 298.15 K (Hartree): -403.120566
Enthalpy at 298.15 K (Hartree): -403.119622
Free energy at 298.15 K (Hartree): -403.15779
Heat capacity at 298.15 K (cal/mol K): 28.631
Atomization energy at 0 K (kcal/mol): -1912.8915330011
Atomization energy at 298.15 K (kcal/mol): -1926.4814954141
Atomization enthalpy at 298.15 K (kcal/mol): -1937.743399437
Atomization free energy at 298.15 K (kcal/mol): -1775.8159570051