Molecule SMILES: CC1OCC(=C1)C1CN1
Rotational constants A, B, C (GHz): 4.38177, 0.92864, 0.85465
Dipole moment mu (Debye): 1.0044
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1414.7906
Zero-point vibrational energy (Hartree): 0.171535
Internal energy at 0 K (Hartree): -403.126627
Internal energy at 298.15 K (Hartree): -403.11786
Enthalpy at 298.15 K (Hartree): -403.116916
Free energy at 298.15 K (Hartree): -403.160716
Heat capacity at 298.15 K (cal/mol K): 32.566
Atomization energy at 0 K (kcal/mol): -1912.5093800201
Atomization energy at 298.15 K (kcal/mol): -1924.78345606
Atomization enthalpy at 298.15 K (kcal/mol): -1936.045360083
Atomization free energy at 298.15 K (kcal/mol): -1777.652048339