Molecule SMILES: CC1CCCC=C1CO
Rotational constants A, B, C (GHz): 2.19969, 1.34029, 0.88587
Dipole moment mu (Debye): 1.3849
Isotropic polarizability alpha (Bohr^3): 88.39
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1374.3466
Zero-point vibrational energy (Hartree): 0.206687
Internal energy at 0 K (Hartree): -388.310167
Internal energy at 298.15 K (Hartree): -388.300658
Enthalpy at 298.15 K (Hartree): -388.299714
Free energy at 298.15 K (Hartree): -388.344264
Heat capacity at 298.15 K (cal/mol K): 36.472
Atomization energy at 0 K (kcal/mol): -2175.94393331
Atomization energy at 298.15 K (kcal/mol): -2190.4186834131
Atomization enthalpy at 298.15 K (kcal/mol): -2203.459575451
Atomization free energy at 298.15 K (kcal/mol): -2021.3432859621