Molecule SMILES: COC1C2OC2C1C=O
Rotational constants A, B, C (GHz): 2.15705, 1.69755, 1.10814
Dipole moment mu (Debye): 3.2411
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1100.8469
Zero-point vibrational energy (Hartree): 0.133474
Internal energy at 0 K (Hartree): -458.909065
Internal energy at 298.15 K (Hartree): -458.900345
Enthalpy at 298.15 K (Hartree): -458.899401
Free energy at 298.15 K (Hartree): -458.943454
Heat capacity at 298.15 K (cal/mol K): 30.937
Atomization energy at 0 K (kcal/mol): -1651.9249726081
Atomization energy at 298.15 K (kcal/mol): -1661.5622558301
Atomization enthalpy at 298.15 K (kcal/mol): -1671.0451718381
Atomization free energy at 298.15 K (kcal/mol): -1537.10839586