Molecule SMILES: CC1(O)CCCCC=C1
Rotational constants A, B, C (GHz): 2.45507, 1.43773, 1.15486
Dipole moment mu (Debye): 1.0566
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1199.8522
Zero-point vibrational energy (Hartree): 0.206564
Internal energy at 0 K (Hartree): -388.308546
Internal energy at 298.15 K (Hartree): -388.29934
Enthalpy at 298.15 K (Hartree): -388.298396
Free energy at 298.15 K (Hartree): -388.341678
Heat capacity at 298.15 K (cal/mol K): 36.829
Atomization energy at 0 K (kcal/mol): -2174.926741221
Atomization energy at 298.15 K (kcal/mol): -2189.591626551
Atomization enthalpy at 298.15 K (kcal/mol): -2202.632518589
Atomization free energy at 298.15 K (kcal/mol): -2019.720547688