Molecule SMILES: OC1CCC1CN1CC1
Rotational constants A, B, C (GHz): 3.24802, 0.96835, 0.82603
Dipole moment mu (Debye): 1.7334
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1456.2005
Zero-point vibrational energy (Hartree): 0.194127
Internal energy at 0 K (Hartree): -404.296428
Internal energy at 298.15 K (Hartree): -404.28712
Enthalpy at 298.15 K (Hartree): -404.286176
Free energy at 298.15 K (Hartree): -404.331016
Heat capacity at 298.15 K (cal/mol K): 35.025
Atomization energy at 0 K (kcal/mol): -2018.7184158151
Atomization energy at 298.15 K (kcal/mol): -2032.4301149741
Atomization enthalpy at 298.15 K (kcal/mol): -2044.878011007
Atomization free energy at 298.15 K (kcal/mol): -1870.8032493531