Molecule SMILES: CN1CC1CCC1CO1
Rotational constants A, B, C (GHz): 4.45568, 0.67688, 0.6307
Dipole moment mu (Debye): 1.4558
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1811.0859
Zero-point vibrational energy (Hartree): 0.193095
Internal energy at 0 K (Hartree): -404.290343
Internal energy at 298.15 K (Hartree): -404.28063
Enthalpy at 298.15 K (Hartree): -404.279686
Free energy at 298.15 K (Hartree): -404.326057
Heat capacity at 298.15 K (cal/mol K): 35.411
Atomization energy at 0 K (kcal/mol): -2014.90002355
Atomization energy at 298.15 K (kcal/mol): -2028.357581564
Atomization enthalpy at 298.15 K (kcal/mol): -2040.805477597
Atomization free energy at 298.15 K (kcal/mol): -1867.691432222