Molecule SMILES: CC12C=CC3OC1CC23
Rotational constants A, B, C (GHz): 2.58627, 2.25398, 1.59873
Dipole moment mu (Debye): 1.4693
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 900.8067
Zero-point vibrational energy (Hartree): 0.161366
Internal energy at 0 K (Hartree): -385.871044
Internal energy at 298.15 K (Hartree): -385.864261
Enthalpy at 298.15 K (Hartree): -385.863317
Free energy at 298.15 K (Hartree): -385.901618
Heat capacity at 298.15 K (cal/mol K): 29.063
Atomization energy at 0 K (kcal/mol): -1901.075538531
Atomization energy at 298.15 K (kcal/mol): -1913.7066671921
Atomization enthalpy at 298.15 K (kcal/mol): -1924.37557521
Atomization free energy at 298.15 K (kcal/mol): -1771.00610052