Molecule SMILES: CC12C=CC34OC(C13)C24
Rotational constants A, B, C (GHz): 3.19892, 2.00078, 1.46061
Dipole moment mu (Debye): 2.1356
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 899.541
Zero-point vibrational energy (Hartree): 0.135218
Internal energy at 0 K (Hartree): -384.553648
Internal energy at 298.15 K (Hartree): -384.546958
Enthalpy at 298.15 K (Hartree): -384.546014
Free energy at 298.15 K (Hartree): -384.584122
Heat capacity at 298.15 K (cal/mol K): 28.449
Atomization energy at 0 K (kcal/mol): -1702.2493118811
Atomization energy at 298.15 K (kcal/mol): -1713.1616933911
Atomization enthalpy at 298.15 K (kcal/mol): -1722.644609399
Atomization free energy at 298.15 K (kcal/mol): -1585.488084742