Molecule SMILES: OC1CC=C2C3OC3C12
Rotational constants A, B, C (GHz): 2.9574, 1.79144, 1.42555
Dipole moment mu (Debye): 2.6317
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 931.7457
Zero-point vibrational energy (Hartree): 0.136874
Internal energy at 0 K (Hartree): -421.760755
Internal energy at 298.15 K (Hartree): -421.753809
Enthalpy at 298.15 K (Hartree): -421.752865
Free energy at 298.15 K (Hartree): -421.79182
Heat capacity at 298.15 K (cal/mol K): 28.41
Atomization energy at 0 K (kcal/mol): -1695.5349655811
Atomization energy at 298.15 K (kcal/mol): -1706.2860772781
Atomization enthalpy at 298.15 K (kcal/mol): -1715.768993286
Atomization free energy at 298.15 K (kcal/mol): -1578.888572589