Molecule SMILES: C1OC2CC11OC1C=C2
Rotational constants A, B, C (GHz): 2.50968, 2.27374, 1.62181
Dipole moment mu (Debye): 1.2172
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 861.6527
Zero-point vibrational energy (Hartree): 0.138546
Internal energy at 0 K (Hartree): -421.772991
Internal energy at 298.15 K (Hartree): -421.766723
Enthalpy at 298.15 K (Hartree): -421.765779
Free energy at 298.15 K (Hartree): -421.803175
Heat capacity at 298.15 K (cal/mol K): 26.751
Atomization energy at 0 K (kcal/mol): -1703.213165705
Atomization energy at 298.15 K (kcal/mol): -1714.389728504
Atomization enthalpy at 298.15 K (kcal/mol): -1723.872644512
Atomization free energy at 298.15 K (kcal/mol): -1586.0139372841