Molecule SMILES: O=CC1CCC2OC12
Rotational constants A, B, C (GHz): 4.43449, 1.5524, 1.30622
Dipole moment mu (Debye): 3.1452
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 928.0424
Zero-point vibrational energy (Hartree): 0.131021
Internal energy at 0 K (Hartree): -383.74372
Internal energy at 298.15 K (Hartree): -383.736714
Enthalpy at 298.15 K (Hartree): -383.73577
Free energy at 298.15 K (Hartree): -383.775442
Heat capacity at 298.15 K (cal/mol K): 26.008
Atomization energy at 0 K (kcal/mol): -1588.6934007141
Atomization energy at 298.15 K (kcal/mol): -1598.517681618
Atomization enthalpy at 298.15 K (kcal/mol): -1607.40822913
Atomization free energy at 298.15 K (kcal/mol): -1481.5863995401