Molecule SMILES: OC1C2CC1COCC2
Rotational constants A, B, C (GHz): 2.66367, 1.51779, 1.26689
Dipole moment mu (Debye): 1.3103
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1079.2407
Zero-point vibrational energy (Hartree): 0.185057
Internal energy at 0 K (Hartree): -424.212689
Internal energy at 298.15 K (Hartree): -424.204878
Enthalpy at 298.15 K (Hartree): -424.203933
Free energy at 298.15 K (Hartree): -424.24442
Heat capacity at 298.15 K (cal/mol K): 31.943
Atomization energy at 0 K (kcal/mol): -1978.4423781591
Atomization energy at 298.15 K (kcal/mol): -1992.204905547
Atomization enthalpy at 298.15 K (kcal/mol): -2004.059178066
Atomization free energy at 298.15 K (kcal/mol): -1835.4719826171