Molecule SMILES: CCCC1CC1C1CO1
Rotational constants A, B, C (GHz): 3.11388, 0.84815, 0.74264
Dipole moment mu (Debye): 1.6225
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3478
Electronic spatial extent r2 (Bohr^2): 1643.6291
Zero-point vibrational energy (Hartree): 0.204978
Internal energy at 0 K (Hartree): -388.260841
Internal energy at 298.15 K (Hartree): -388.250955
Enthalpy at 298.15 K (Hartree): -388.250011
Free energy at 298.15 K (Hartree): -388.296442
Heat capacity at 298.15 K (cal/mol K): 36.347
Atomization energy at 0 K (kcal/mol): -2144.9914243761
Atomization energy at 298.15 K (kcal/mol): -2159.2296035861
Atomization enthalpy at 298.15 K (kcal/mol): -2172.270495624
Atomization free energy at 298.15 K (kcal/mol): -1991.3345505641