Molecule SMILES: OC1CCOC2CC2C1
Rotational constants A, B, C (GHz): 2.64443, 1.41483, 1.00978
Dipole moment mu (Debye): 1.8002
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1203.2063
Zero-point vibrational energy (Hartree): 0.184234
Internal energy at 0 K (Hartree): -424.213842
Internal energy at 298.15 K (Hartree): -424.205626
Enthalpy at 298.15 K (Hartree): -424.204682
Free energy at 298.15 K (Hartree): -424.246203
Heat capacity at 298.15 K (cal/mol K): 33.054
Atomization energy at 0 K (kcal/mol): -1979.1658960361
Atomization energy at 298.15 K (kcal/mol): -1992.6742822791
Atomization enthalpy at 298.15 K (kcal/mol): -2004.529182307
Atomization free energy at 298.15 K (kcal/mol): -1836.590831164