Molecule SMILES: OCC1CC=CC1O
Rotational constants A, B, C (GHz): 3.26565, 1.65641, 1.21268
Dipole moment mu (Debye): 1.0624
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 999.5175
Zero-point vibrational energy (Hartree): 0.154251
Internal energy at 0 K (Hartree): -384.94034
Internal energy at 298.15 K (Hartree): -384.932192
Enthalpy at 298.15 K (Hartree): -384.931247
Free energy at 298.15 K (Hartree): -384.972973
Heat capacity at 298.15 K (cal/mol K): 30.461
Atomization energy at 0 K (kcal/mol): -1711.73160038
Atomization energy at 298.15 K (kcal/mol): -1722.616371494
Atomization enthalpy at 298.15 K (kcal/mol): -1732.692283507
Atomization free energy at 298.15 K (kcal/mol): -1591.8252981331