Molecule SMILES: CCC1COCC=C1C
Rotational constants A, B, C (GHz): 2.17728, 1.37922, 0.89633
Dipole moment mu (Debye): 1.4321
Isotropic polarizability alpha (Bohr^3): 88.57
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1372.9002
Zero-point vibrational energy (Hartree): 0.206145
Internal energy at 0 K (Hartree): -388.305996
Internal energy at 298.15 K (Hartree): -388.296491
Enthalpy at 298.15 K (Hartree): -388.295547
Free energy at 298.15 K (Hartree): -388.340219
Heat capacity at 298.15 K (cal/mol K): 36.18
Atomization energy at 0 K (kcal/mol): -2173.326593271
Atomization energy at 298.15 K (kcal/mol): -2187.8038534101
Atomization enthalpy at 298.15 K (kcal/mol): -2200.844745448
Atomization free energy at 298.15 K (kcal/mol): -2018.805012057