Molecule SMILES: OC1CC2CC1CC2O
Rotational constants A, B, C (GHz): 2.95958, 1.37568, 1.28812
Dipole moment mu (Debye): 1.1487
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1082.4694
Zero-point vibrational energy (Hartree): 0.18513
Internal energy at 0 K (Hartree): -424.243502
Internal energy at 298.15 K (Hartree): -424.235481
Enthalpy at 298.15 K (Hartree): -424.234537
Free energy at 298.15 K (Hartree): -424.275671
Heat capacity at 298.15 K (cal/mol K): 32.702
Atomization energy at 0 K (kcal/mol): -1997.777812976
Atomization energy at 298.15 K (kcal/mol): -2011.4085634741
Atomization enthalpy at 298.15 K (kcal/mol): -2023.263463502
Atomization free energy at 298.15 K (kcal/mol): -1855.0822663761