Molecule SMILES: CC1OCOCC=C1C
Rotational constants A, B, C (GHz): 2.38359, 1.50629, 0.99138
Dipole moment mu (Debye): 2.1284
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1240.438
Zero-point vibrational energy (Hartree): 0.182472
Internal energy at 0 K (Hartree): -424.225824
Internal energy at 298.15 K (Hartree): -424.21677
Enthalpy at 298.15 K (Hartree): -424.215826
Free energy at 298.15 K (Hartree): -424.259684
Heat capacity at 298.15 K (cal/mol K): 34.36
Atomization energy at 0 K (kcal/mol): -1986.684708874
Atomization energy at 298.15 K (kcal/mol): -1999.667242575
Atomization enthalpy at 298.15 K (kcal/mol): -2011.522142603
Atomization free energy at 298.15 K (kcal/mol): -1845.0502799931