Molecule SMILES: CC1C2C1C1OCOC21
Rotational constants A, B, C (GHz): 3.47267, 1.32475, 1.27915
Dipole moment mu (Debye): 1.2693
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1083.088
Zero-point vibrational energy (Hartree): 0.1607
Internal energy at 0 K (Hartree): -422.994137
Internal energy at 298.15 K (Hartree): -422.986625
Enthalpy at 298.15 K (Hartree): -422.985681
Free energy at 298.15 K (Hartree): -423.026042
Heat capacity at 298.15 K (cal/mol K): 29.483
Atomization energy at 0 K (kcal/mol): -1841.6416511051
Atomization energy at 298.15 K (kcal/mol): -1853.8146981961
Atomization enthalpy at 298.15 K (kcal/mol): -1864.483606214
Atomization free energy at 298.15 K (kcal/mol): -1712.1514039011