Molecule SMILES: C1C2OC3C=CC1C23
Rotational constants A, B, C (GHz): 3.41242, 2.99403, 2.12007
Dipole moment mu (Debye): 1.8027
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 686.8743
Zero-point vibrational energy (Hartree): 0.133538
Internal energy at 0 K (Hartree): -346.574824
Internal energy at 298.15 K (Hartree): -346.56936
Enthalpy at 298.15 K (Hartree): -346.568416
Free energy at 298.15 K (Hartree): -346.604029
Heat capacity at 298.15 K (cal/mol K): 23.081
Atomization energy at 0 K (kcal/mol): -1619.385493413
Atomization energy at 298.15 K (kcal/mol): -1630.178020704
Atomization enthalpy at 298.15 K (kcal/mol): -1639.068568216
Atomization free energy at 298.15 K (kcal/mol): -1510.955075758