Molecule SMILES: CCC1CCC=C1CO
Rotational constants A, B, C (GHz): 2.22116, 1.16444, 0.7975
Dipole moment mu (Debye): 1.4968
Isotropic polarizability alpha (Bohr^3): 88.52
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1494.1879
Zero-point vibrational energy (Hartree): 0.205671
Internal energy at 0 K (Hartree): -388.306288
Internal energy at 298.15 K (Hartree): -388.296291
Enthalpy at 298.15 K (Hartree): -388.295347
Free energy at 298.15 K (Hartree): -388.34139
Heat capacity at 298.15 K (cal/mol K): 36.976
Atomization energy at 0 K (kcal/mol): -2173.5098258991
Atomization energy at 298.15 K (kcal/mol): -2187.6783516101
Atomization enthalpy at 298.15 K (kcal/mol): -2200.719243648
Atomization free energy at 298.15 K (kcal/mol): -2019.5398250961