Molecule SMILES: CC1OC(C)(C)C=C1C
Rotational constants A, B, C (GHz): 2.45701, 1.30077, 1.07998
Dipole moment mu (Debye): 1.5006
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1290.6812
Zero-point vibrational energy (Hartree): 0.202923
Internal energy at 0 K (Hartree): -388.32253
Internal energy at 298.15 K (Hartree): -388.312198
Enthalpy at 298.15 K (Hartree): -388.311254
Free energy at 298.15 K (Hartree): -388.357264
Heat capacity at 298.15 K (cal/mol K): 39.063
Atomization energy at 0 K (kcal/mol): -2183.701827077
Atomization energy at 298.15 K (kcal/mol): -2197.6601372731
Atomization enthalpy at 298.15 K (kcal/mol): -2210.701029311
Atomization free energy at 298.15 K (kcal/mol): -2029.500902962