Molecule SMILES: C1OC2C3C4C3C(=C1)C24
Rotational constants A, B, C (GHz): 3.59185, 1.97792, 1.63328
Dipole moment mu (Debye): 1.1888
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 842.164
Zero-point vibrational energy (Hartree): 0.138286
Internal energy at 0 K (Hartree): -384.592469
Internal energy at 298.15 K (Hartree): -384.586504
Enthalpy at 298.15 K (Hartree): -384.58556
Free energy at 298.15 K (Hartree): -384.622305
Heat capacity at 298.15 K (cal/mol K): 26.074
Atomization energy at 0 K (kcal/mol): -1726.60983877
Atomization energy at 298.15 K (kcal/mol): -1737.9771643051
Atomization enthalpy at 298.15 K (kcal/mol): -1747.460080313
Atomization free energy at 298.15 K (kcal/mol): -1609.4482608891