Molecule SMILES: OC12C3C1C1C=CC3C21
Rotational constants A, B, C (GHz): 4.19164, 1.6012, 1.47211
Dipole moment mu (Debye): 1.2196
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 907.4554
Zero-point vibrational energy (Hartree): 0.138066
Internal energy at 0 K (Hartree): -384.631536
Internal energy at 298.15 K (Hartree): -384.625231
Enthalpy at 298.15 K (Hartree): -384.624287
Free energy at 298.15 K (Hartree): -384.661683
Heat capacity at 298.15 K (cal/mol K): 27.269
Atomization energy at 0 K (kcal/mol): -1751.124732873
Atomization energy at 298.15 K (kcal/mol): -1762.278705348
Atomization enthalpy at 298.15 K (kcal/mol): -1771.761621356
Atomization free energy at 298.15 K (kcal/mol): -1634.158310291