Molecule SMILES: OC1CCC2(CC2)C1O
Rotational constants A, B, C (GHz): 2.23836, 1.6788, 1.26057
Dipole moment mu (Debye): 2.1546
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1090.5188
Zero-point vibrational energy (Hartree): 0.183709
Internal energy at 0 K (Hartree): -424.224186
Internal energy at 298.15 K (Hartree): -424.21557
Enthalpy at 298.15 K (Hartree): -424.214626
Free energy at 298.15 K (Hartree): -424.257318
Heat capacity at 298.15 K (cal/mol K): 34.237
Atomization energy at 0 K (kcal/mol): -1985.656849132
Atomization energy at 298.15 K (kcal/mol): -1998.9142317751
Atomization enthalpy at 298.15 K (kcal/mol): -2010.769131803
Atomization free energy at 298.15 K (kcal/mol): -1843.565593699