Molecule SMILES: CC1OC2CCC1(O)C2
Rotational constants A, B, C (GHz): 2.11832, 1.90817, 1.50357
Dipole moment mu (Debye): 1.4888
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1011.0264
Zero-point vibrational energy (Hartree): 0.183997
Internal energy at 0 K (Hartree): -424.243571
Internal energy at 298.15 K (Hartree): -424.23544
Enthalpy at 298.15 K (Hartree): -424.234496
Free energy at 298.15 K (Hartree): -424.275569
Heat capacity at 298.15 K (cal/mol K): 33.179
Atomization energy at 0 K (kcal/mol): -1997.821111097
Atomization energy at 298.15 K (kcal/mol): -2011.3828356051
Atomization enthalpy at 298.15 K (kcal/mol): -2023.237735633
Atomization free energy at 298.15 K (kcal/mol): -1855.0182604581