Molecule SMILES: CC1COC(C)(C)C=C1
Rotational constants A, B, C (GHz): 3.1389, 1.14712, 1.06314
Dipole moment mu (Debye): 1.0425
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1299.6365
Zero-point vibrational energy (Hartree): 0.204898
Internal energy at 0 K (Hartree): -388.312569
Internal energy at 298.15 K (Hartree): -388.303
Enthalpy at 298.15 K (Hartree): -388.302055
Free energy at 298.15 K (Hartree): -388.346217
Heat capacity at 298.15 K (cal/mol K): 37.473
Atomization energy at 0 K (kcal/mol): -2177.451209928
Atomization energy at 298.15 K (kcal/mol): -2191.888309491
Atomization enthalpy at 298.15 K (kcal/mol): -2204.92857402
Atomization free energy at 298.15 K (kcal/mol): -2022.568811039