Molecule SMILES: C1OC2C3C=CC(=C1)C23
Rotational constants A, B, C (GHz): 3.09972, 2.02372, 1.51014
Dipole moment mu (Debye): 0.8612
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 883.7323
Zero-point vibrational energy (Hartree): 0.138497
Internal energy at 0 K (Hartree): -384.642173
Internal energy at 298.15 K (Hartree): -384.635884
Enthalpy at 298.15 K (Hartree): -384.634939
Free energy at 298.15 K (Hartree): -384.672419
Heat capacity at 298.15 K (cal/mol K): 26.769
Atomization energy at 0 K (kcal/mol): -1757.7995461061
Atomization energy at 298.15 K (kcal/mol): -1768.963558725
Atomization enthalpy at 298.15 K (kcal/mol): -1778.445847224
Atomization free energy at 298.15 K (kcal/mol): -1640.8952469151