Molecule SMILES: CC1=C(C)C2OC3C2C13
Rotational constants A, B, C (GHz): 2.61996, 1.79017, 1.28789
Dipole moment mu (Debye): 1.4931
Isotropic polarizability alpha (Bohr^3): 81.0
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1039.8159
Zero-point vibrational energy (Hartree): 0.158895
Internal energy at 0 K (Hartree): -385.856873
Internal energy at 298.15 K (Hartree): -385.848863
Enthalpy at 298.15 K (Hartree): -385.847919
Free energy at 298.15 K (Hartree): -385.889118
Heat capacity at 298.15 K (cal/mol K): 31.386
Atomization energy at 0 K (kcal/mol): -1892.1831084921
Atomization energy at 298.15 K (kcal/mol): -1904.0442836101
Atomization enthalpy at 298.15 K (kcal/mol): -1914.713191628
Atomization free energy at 298.15 K (kcal/mol): -1763.1622380201