Molecule SMILES: C1OC2C=CC3CC12O3
Rotational constants A, B, C (GHz): 3.0245, 1.96727, 1.49672
Dipole moment mu (Debye): 1.3862
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 890.9469
Zero-point vibrational energy (Hartree): 0.13798
Internal energy at 0 K (Hartree): -421.756145
Internal energy at 298.15 K (Hartree): -421.74981
Enthalpy at 298.15 K (Hartree): -421.748865
Free energy at 298.15 K (Hartree): -421.786453
Heat capacity at 298.15 K (cal/mol K): 26.789
Atomization energy at 0 K (kcal/mol): -1692.6421490911
Atomization energy at 298.15 K (kcal/mol): -1703.7766687871
Atomization enthalpy at 298.15 K (kcal/mol): -1713.258957286
Atomization free energy at 298.15 K (kcal/mol): -1575.520731786