Molecule SMILES: OCCC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.23657, 0.84078, 0.81684
Dipole moment mu (Debye): 1.3303
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3429
Electronic spatial extent r2 (Bohr^2): 1509.0425
Zero-point vibrational energy (Hartree): 0.208093
Internal energy at 0 K (Hartree): -388.277319
Internal energy at 298.15 K (Hartree): -388.268701
Enthalpy at 298.15 K (Hartree): -388.267756
Free energy at 298.15 K (Hartree): -388.310892
Heat capacity at 298.15 K (cal/mol K): 33.79
Atomization energy at 0 K (kcal/mol): -2155.331517678
Atomization energy at 298.15 K (kcal/mol): -2170.3653783001
Atomization enthalpy at 298.15 K (kcal/mol): -2183.405642829
Atomization free energy at 298.15 K (kcal/mol): -2000.402055614