Molecule SMILES: O=CC1C2CC=CC12
Rotational constants A, B, C (GHz): 3.95205, 1.56972, 1.55487
Dipole moment mu (Debye): 3.4128
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 884.8361
Zero-point vibrational energy (Hartree): 0.131442
Internal energy at 0 K (Hartree): -346.609145
Internal energy at 298.15 K (Hartree): -346.602363
Enthalpy at 298.15 K (Hartree): -346.601418
Free energy at 298.15 K (Hartree): -346.640228
Heat capacity at 298.15 K (cal/mol K): 26.001
Atomization energy at 0 K (kcal/mol): -1640.922229802
Atomization energy at 298.15 K (kcal/mol): -1650.8877002311
Atomization enthalpy at 298.15 K (kcal/mol): -1659.777620234
Atomization free energy at 298.15 K (kcal/mol): -1533.670274049