Molecule SMILES: O=C1CC2C3OC1C23
Rotational constants A, B, C (GHz): 4.26794, 2.25469, 1.87547
Dipole moment mu (Debye): 3.5596
Isotropic polarizability alpha (Bohr^3): 59.75
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 711.4046
Zero-point vibrational energy (Hartree): 0.108514
Internal energy at 0 K (Hartree): -382.514708
Internal energy at 298.15 K (Hartree): -382.509001
Enthalpy at 298.15 K (Hartree): -382.508057
Free energy at 298.15 K (Hartree): -382.54449
Heat capacity at 298.15 K (cal/mol K): 22.827
Atomization energy at 0 K (kcal/mol): -1445.32892952
Atomization energy at 298.15 K (kcal/mol): -1454.191239127
Atomization enthalpy at 298.15 K (kcal/mol): -1461.895794629
Atomization free energy at 298.15 K (kcal/mol): -1350.3755226581