Molecule SMILES: CC12C3C4C1OC2C34O
Rotational constants A, B, C (GHz): 3.06204, 1.684, 1.50496
Dipole moment mu (Debye): 0.9205
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 936.1413
Zero-point vibrational energy (Hartree): 0.135338
Internal energy at 0 K (Hartree): -421.739732
Internal energy at 298.15 K (Hartree): -421.732525
Enthalpy at 298.15 K (Hartree): -421.731581
Free energy at 298.15 K (Hartree): -421.770829
Heat capacity at 298.15 K (cal/mol K): 29.487
Atomization energy at 0 K (kcal/mol): -1682.3428438741
Atomization energy at 298.15 K (kcal/mol): -1692.9301757221
Atomization enthalpy at 298.15 K (kcal/mol): -1702.41309173
Atomization free energy at 298.15 K (kcal/mol): -1565.7165311701