Molecule SMILES: O=C1C2COC2C11CO1
Rotational constants A, B, C (GHz): 2.57313, 1.76566, 1.24155
Dipole moment mu (Debye): 2.1033
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 984.4626
Zero-point vibrational energy (Hartree): 0.111672
Internal energy at 0 K (Hartree): -457.705439
Internal energy at 298.15 K (Hartree): -457.698032
Enthalpy at 298.15 K (Hartree): -457.697088
Free energy at 298.15 K (Hartree): -457.737805
Heat capacity at 298.15 K (cal/mol K): 27.379
Atomization energy at 0 K (kcal/mol): -1524.4904448881
Atomization energy at 298.15 K (kcal/mol): -1533.174541939
Atomization enthalpy at 298.15 K (kcal/mol): -1541.471465937
Atomization free energy at 298.15 K (kcal/mol): -1421.775379205