Molecule SMILES: C1C=CC23C1C1C2OC31
Rotational constants A, B, C (GHz): 3.98224, 1.6479, 1.40524
Dipole moment mu (Debye): 2.0365
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 924.9188
Zero-point vibrational energy (Hartree): 0.137306
Internal energy at 0 K (Hartree): -384.573884
Internal energy at 298.15 K (Hartree): -384.567723
Enthalpy at 298.15 K (Hartree): -384.566779
Free energy at 298.15 K (Hartree): -384.60408
Heat capacity at 298.15 K (cal/mol K): 26.326
Atomization energy at 0 K (kcal/mol): -1714.9475840051
Atomization energy at 298.15 K (kcal/mol): -1726.1919177761
Atomization enthalpy at 298.15 K (kcal/mol): -1735.674833784
Atomization free energy at 298.15 K (kcal/mol): -1598.0119093641