Molecule SMILES: CC1=C2CC3OC(C1)C23
Rotational constants A, B, C (GHz): 2.791, 1.91939, 1.46711
Dipole moment mu (Debye): 0.9561
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 956.3037
Zero-point vibrational energy (Hartree): 0.160154
Internal energy at 0 K (Hartree): -385.834739
Internal energy at 298.15 K (Hartree): -385.827527
Enthalpy at 298.15 K (Hartree): -385.826582
Free energy at 298.15 K (Hartree): -385.866031
Heat capacity at 298.15 K (cal/mol K): 29.384
Atomization energy at 0 K (kcal/mol): -1878.2938242861
Atomization energy at 298.15 K (kcal/mol): -1890.655751586
Atomization enthalpy at 298.15 K (kcal/mol): -1901.324032095
Atomization free energy at 298.15 K (kcal/mol): -1748.6749377371