Molecule SMILES: OC1CN(C1)C1CC1
Rotational constants A, B, C (GHz): 5.39813, 1.15234, 1.09556
Dipole moment mu (Debye): 1.4664
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1137.3818
Zero-point vibrational energy (Hartree): 0.165623
Internal energy at 0 K (Hartree): -365.014178
Internal energy at 298.15 K (Hartree): -365.006244
Enthalpy at 298.15 K (Hartree): -365.0053
Free energy at 298.15 K (Hartree): -365.046754
Heat capacity at 298.15 K (cal/mol K): 30.122
Atomization energy at 0 K (kcal/mol): -1745.794671427
Atomization energy at 298.15 K (kcal/mol): -1757.702282211
Atomization enthalpy at 298.15 K (kcal/mol): -1768.371817738
Atomization free energy at 298.15 K (kcal/mol): -1619.115037034