Molecule SMILES: CC12C=CC3CC1C23C
Rotational constants A, B, C (GHz): 2.2636, 1.92232, 1.53916
Dipole moment mu (Debye): 0.5005
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1011.5923
Zero-point vibrational energy (Hartree): 0.183188
Internal energy at 0 K (Hartree): -349.939502
Internal energy at 298.15 K (Hartree): -349.931416
Enthalpy at 298.15 K (Hartree): -349.930472
Free energy at 298.15 K (Hartree): -349.971291
Heat capacity at 298.15 K (cal/mol K): 33.063
Atomization energy at 0 K (kcal/mol): -2080.366782502
Atomization energy at 298.15 K (kcal/mol): -2093.9579999331
Atomization enthalpy at 298.15 K (kcal/mol): -2105.812899961
Atomization free energy at 298.15 K (kcal/mol): -1937.9448298261