Molecule SMILES: C1CC(=NC2CC2)OC1
Rotational constants A, B, C (GHz): 4.95871, 0.85194, 0.78854
Dipole moment mu (Debye): 2.7065
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1516.2206
Zero-point vibrational energy (Hartree): 0.172257
Internal energy at 0 K (Hartree): -403.157404
Internal energy at 298.15 K (Hartree): -403.148939
Enthalpy at 298.15 K (Hartree): -403.147995
Free energy at 298.15 K (Hartree): -403.191422
Heat capacity at 298.15 K (cal/mol K): 31.716
Atomization energy at 0 K (kcal/mol): -1931.822224513
Atomization energy at 298.15 K (kcal/mol): -1944.285808271
Atomization enthalpy at 298.15 K (kcal/mol): -1955.547712294
Atomization free energy at 298.15 K (kcal/mol): -1796.920339693