Molecule SMILES: CN1CC1C1CO1
Rotational constants A, B, C (GHz): 5.68208, 1.78299, 1.52371
Dipole moment mu (Debye): 1.6422
Isotropic polarizability alpha (Bohr^3): 61.59
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 824.8743
Zero-point vibrational energy (Hartree): 0.136038
Internal energy at 0 K (Hartree): -325.71242
Internal energy at 298.15 K (Hartree): -325.705244
Enthalpy at 298.15 K (Hartree): -325.7043
Free energy at 298.15 K (Hartree): -325.743924
Heat capacity at 298.15 K (cal/mol K): 25.856
Atomization energy at 0 K (kcal/mol): -1460.629481467
Atomization energy at 298.15 K (kcal/mol): -1470.346458332
Atomization enthalpy at 298.15 K (kcal/mol): -1479.237633353
Atomization free energy at 298.15 K (kcal/mol): -1355.775237603