Molecule SMILES: CC(C)C1(C)OCC=C1
Rotational constants A, B, C (GHz): 2.57072, 1.29074, 1.1809
Dipole moment mu (Debye): 1.3473
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1226.566
Zero-point vibrational energy (Hartree): 0.204051
Internal energy at 0 K (Hartree): -388.306
Internal energy at 298.15 K (Hartree): -388.296054
Enthalpy at 298.15 K (Hartree): -388.29511
Free energy at 298.15 K (Hartree): -388.340546
Heat capacity at 298.15 K (cal/mol K): 37.836
Atomization energy at 0 K (kcal/mol): -2173.329103307
Atomization energy at 298.15 K (kcal/mol): -2187.5296319771
Atomization enthalpy at 298.15 K (kcal/mol): -2200.570524015
Atomization free energy at 298.15 K (kcal/mol): -2019.0102075001