Molecule SMILES: OCC1(O)COCC=C1
Rotational constants A, B, C (GHz): 3.21666, 1.21398, 1.08101
Dipole moment mu (Debye): 1.9485
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1169.9415
Zero-point vibrational energy (Hartree): 0.159413
Internal energy at 0 K (Hartree): -460.158483
Internal energy at 298.15 K (Hartree): -460.149815
Enthalpy at 298.15 K (Hartree): -460.148871
Free energy at 298.15 K (Hartree): -460.191489
Heat capacity at 298.15 K (cal/mol K): 33.473
Atomization energy at 0 K (kcal/mol): -1808.0943924561
Atomization energy at 298.15 K (kcal/mol): -1819.541411634
Atomization enthalpy at 298.15 K (kcal/mol): -1830.210319652
Atomization free energy at 298.15 K (kcal/mol): -1679.039008989