Molecule SMILES: CC1(C)C=CCC1CO
Rotational constants A, B, C (GHz): 2.19435, 1.35959, 1.05446
Dipole moment mu (Debye): 1.3545
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1269.0746
Zero-point vibrational energy (Hartree): 0.205072
Internal energy at 0 K (Hartree): -388.302992
Internal energy at 298.15 K (Hartree): -388.293173
Enthalpy at 298.15 K (Hartree): -388.292229
Free energy at 298.15 K (Hartree): -388.337073
Heat capacity at 298.15 K (cal/mol K): 37.865
Atomization energy at 0 K (kcal/mol): -2171.4415562351
Atomization energy at 298.15 K (kcal/mol): -2185.7217785481
Atomization enthalpy at 298.15 K (kcal/mol): -2198.762670586
Atomization free energy at 298.15 K (kcal/mol): -2016.830868743