Molecule SMILES: O=C1C=C2CC3OC1C23
Rotational constants A, B, C (GHz): 3.68257, 1.73009, 1.41995
Dipole moment mu (Debye): 4.368
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 889.0296
Zero-point vibrational energy (Hartree): 0.113921
Internal energy at 0 K (Hartree): -420.573945
Internal energy at 298.15 K (Hartree): -420.567742
Enthalpy at 298.15 K (Hartree): -420.566798
Free energy at 298.15 K (Hartree): -420.60438
Heat capacity at 298.15 K (cal/mol K): 25.326
Atomization energy at 0 K (kcal/mol): -1578.6526292051
Atomization energy at 298.15 K (kcal/mol): -1588.0928746011
Atomization enthalpy at 298.15 K (kcal/mol): -1596.389798599
Atomization free energy at 298.15 K (kcal/mol): -1474.9818673151