Molecule SMILES: CN1CC1CC1CO1
Rotational constants A, B, C (GHz): 4.20362, 1.32239, 1.12224
Dipole moment mu (Debye): 2.6189
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0942
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1097.9815
Zero-point vibrational energy (Hartree): 0.164496
Internal energy at 0 K (Hartree): -365.002034
Internal energy at 298.15 K (Hartree): -364.993637
Enthalpy at 298.15 K (Hartree): -364.992693
Free energy at 298.15 K (Hartree): -365.035421
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1738.174202131
Atomization energy at 298.15 K (kcal/mol): -1749.791276248
Atomization enthalpy at 298.15 K (kcal/mol): -1760.460811775
Atomization free energy at 298.15 K (kcal/mol): -1612.003477537