Molecule SMILES: CC1CCC(=N)OC1
Rotational constants A, B, C (GHz): 4.42808, 1.47768, 1.1787
Dipole moment mu (Debye): 3.2934
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1042.3081
Zero-point vibrational energy (Hartree): 0.167251
Internal energy at 0 K (Hartree): -365.092711
Internal energy at 298.15 K (Hartree): -365.084902
Enthalpy at 298.15 K (Hartree): -365.083958
Free energy at 298.15 K (Hartree): -365.124786
Heat capacity at 298.15 K (cal/mol K): 29.722
Atomization energy at 0 K (kcal/mol): -1795.0748357241
Atomization energy at 298.15 K (kcal/mol): -1807.0608851331
Atomization enthalpy at 298.15 K (kcal/mol): -1817.73042066
Atomization free energy at 298.15 K (kcal/mol): -1668.080819322