Molecule SMILES: CCC1OC(C)(C)C=C1
Rotational constants A, B, C (GHz): 2.80321, 1.13299, 1.01323
Dipole moment mu (Debye): 1.2658
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1350.7311
Zero-point vibrational energy (Hartree): 0.203654
Internal energy at 0 K (Hartree): -388.315276
Internal energy at 298.15 K (Hartree): -388.305214
Enthalpy at 298.15 K (Hartree): -388.304269
Free energy at 298.15 K (Hartree): -388.350195
Heat capacity at 298.15 K (cal/mol K): 38.051
Atomization energy at 0 K (kcal/mol): -2179.149876791
Atomization energy at 298.15 K (kcal/mol): -2193.277614417
Atomization enthalpy at 298.15 K (kcal/mol): -2206.317878946
Atomization free energy at 298.15 K (kcal/mol): -2025.065041841