Molecule SMILES: O=CC1C2C3OC1C23
Rotational constants A, B, C (GHz): 5.20942, 1.6412, 1.53359
Dipole moment mu (Debye): 3.4231
Isotropic polarizability alpha (Bohr^3): 60.45
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 820.1609
Zero-point vibrational energy (Hartree): 0.106929
Internal energy at 0 K (Hartree): -382.468674
Internal energy at 298.15 K (Hartree): -382.462426
Enthalpy at 298.15 K (Hartree): -382.461482
Free energy at 298.15 K (Hartree): -382.499527
Heat capacity at 298.15 K (cal/mol K): 23.643
Atomization energy at 0 K (kcal/mol): -1416.4421802141
Atomization energy at 298.15 K (kcal/mol): -1424.9650074521
Atomization enthalpy at 298.15 K (kcal/mol): -1432.669562954
Atomization free energy at 298.15 K (kcal/mol): -1322.160835491