Molecule SMILES: CC1C=C2CCC2C1O
Rotational constants A, B, C (GHz): 3.00999, 1.42962, 1.13412
Dipole moment mu (Debye): 0.9723
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1152.7814
Zero-point vibrational energy (Hartree): 0.183233
Internal energy at 0 K (Hartree): -387.073325
Internal energy at 298.15 K (Hartree): -387.064859
Enthalpy at 298.15 K (Hartree): -387.063915
Free energy at 298.15 K (Hartree): -387.105966
Heat capacity at 298.15 K (cal/mol K): 33.656
Atomization energy at 0 K (kcal/mol): -2027.6660666461
Atomization energy at 298.15 K (kcal/mol): -2041.0182031481
Atomization enthalpy at 298.15 K (kcal/mol): -2052.873103176
Atomization free energy at 298.15 K (kcal/mol): -1885.5227279661