Molecule SMILES: O=C1CCC2OC1C=C2
Rotational constants A, B, C (GHz): 2.76333, 1.81519, 1.47291
Dipole moment mu (Debye): 3.3653
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 928.0648
Zero-point vibrational energy (Hartree): 0.138278
Internal energy at 0 K (Hartree): -421.851306
Internal energy at 298.15 K (Hartree): -421.844453
Enthalpy at 298.15 K (Hartree): -421.843508
Free energy at 298.15 K (Hartree): -421.882536
Heat capacity at 298.15 K (cal/mol K): 27.59
Atomization energy at 0 K (kcal/mol): -1752.3565330401
Atomization energy at 298.15 K (kcal/mol): -1763.1660030741
Atomization enthalpy at 298.15 K (kcal/mol): -1772.648291573
Atomization free energy at 298.15 K (kcal/mol): -1635.813679033