Molecule SMILES: CC1(O)CC2CC2C=C1
Rotational constants A, B, C (GHz): 2.99396, 1.35873, 1.21818
Dipole moment mu (Debye): 1.5607
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1133.397
Zero-point vibrational energy (Hartree): 0.183106
Internal energy at 0 K (Hartree): -387.093494
Internal energy at 298.15 K (Hartree): -387.084905
Enthalpy at 298.15 K (Hartree): -387.083961
Free energy at 298.15 K (Hartree): -387.126146
Heat capacity at 298.15 K (cal/mol K): 34.53
Atomization energy at 0 K (kcal/mol): -2040.3222956671
Atomization energy at 298.15 K (kcal/mol): -2053.597248562
Atomization enthalpy at 298.15 K (kcal/mol): -2065.45214859
Atomization free energy at 298.15 K (kcal/mol): -1898.185859586