Molecule SMILES: CCC1=C(C)C(C)OC1
Rotational constants A, B, C (GHz): 2.66431, 1.16868, 0.88698
Dipole moment mu (Debye): 1.81
Isotropic polarizability alpha (Bohr^3): 89.98
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1417.5402
Zero-point vibrational energy (Hartree): 0.204203
Internal energy at 0 K (Hartree): -388.316112
Internal energy at 298.15 K (Hartree): -388.305707
Enthalpy at 298.15 K (Hartree): -388.304762
Free energy at 298.15 K (Hartree): -388.351921
Heat capacity at 298.15 K (cal/mol K): 37.754
Atomization energy at 0 K (kcal/mol): -2179.674474315
Atomization energy at 298.15 K (kcal/mol): -2193.5869763541
Atomization enthalpy at 298.15 K (kcal/mol): -2206.627240883
Atomization free energy at 298.15 K (kcal/mol): -2026.1481223751