Molecule SMILES: CC(C)C1C=CCC1O
Rotational constants A, B, C (GHz): 2.59106, 1.28959, 0.97627
Dipole moment mu (Debye): 1.3455
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1307.5206
Zero-point vibrational energy (Hartree): 0.20546
Internal energy at 0 K (Hartree): -388.307536
Internal energy at 298.15 K (Hartree): -388.297928
Enthalpy at 298.15 K (Hartree): -388.296984
Free energy at 298.15 K (Hartree): -388.341607
Heat capacity at 298.15 K (cal/mol K): 37.247
Atomization energy at 0 K (kcal/mol): -2174.2929571311
Atomization energy at 298.15 K (kcal/mol): -2188.7055838431
Atomization enthalpy at 298.15 K (kcal/mol): -2201.746475881
Atomization free energy at 298.15 K (kcal/mol): -2019.6759945491