Molecule SMILES: OCCN1CC1C1CC1
Rotational constants A, B, C (GHz): 3.76976, 0.7916, 0.72891
Dipole moment mu (Debye): 3.0464
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1631.6322
Zero-point vibrational energy (Hartree): 0.194056
Internal energy at 0 K (Hartree): -404.296063
Internal energy at 298.15 K (Hartree): -404.286566
Enthalpy at 298.15 K (Hartree): -404.285622
Free energy at 298.15 K (Hartree): -404.331383
Heat capacity at 298.15 K (cal/mol K): 35.429
Atomization energy at 0 K (kcal/mol): -2018.48937503
Atomization energy at 298.15 K (kcal/mol): -2032.082474988
Atomization enthalpy at 298.15 K (kcal/mol): -2044.530371021
Atomization free energy at 298.15 K (kcal/mol): -1871.033545156