Molecule SMILES: C1C2OC3CC1C=CC23
Rotational constants A, B, C (GHz): 2.77361, 2.01295, 1.89603
Dipole moment mu (Debye): 1.5516
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 855.4005
Zero-point vibrational energy (Hartree): 0.164287
Internal energy at 0 K (Hartree): -385.899117
Internal energy at 298.15 K (Hartree): -385.89316
Enthalpy at 298.15 K (Hartree): -385.892215
Free energy at 298.15 K (Hartree): -385.928921
Heat capacity at 298.15 K (cal/mol K): 26.618
Atomization energy at 0 K (kcal/mol): -1918.691598688
Atomization energy at 298.15 K (kcal/mol): -1931.841049783
Atomization enthalpy at 298.15 K (kcal/mol): -1942.509330292
Atomization free energy at 298.15 K (kcal/mol): -1788.138978747