Molecule SMILES: CC(C)C1COCC=C1
Rotational constants A, B, C (GHz): 3.14004, 1.08889, 0.85894
Dipole moment mu (Debye): 1.2625
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1417.9321
Zero-point vibrational energy (Hartree): 0.20614
Internal energy at 0 K (Hartree): -388.300453
Internal energy at 298.15 K (Hartree): -388.29105
Enthalpy at 298.15 K (Hartree): -388.290106
Free energy at 298.15 K (Hartree): -388.334671
Heat capacity at 298.15 K (cal/mol K): 36.034
Atomization energy at 0 K (kcal/mol): -2169.8483108841
Atomization energy at 298.15 K (kcal/mol): -2184.3895769411
Atomization enthalpy at 298.15 K (kcal/mol): -2197.430468979
Atomization free energy at 298.15 K (kcal/mol): -2015.3235921251