Molecule SMILES: CC(=NC1CC1)OC
Rotational constants A, B, C (GHz): 3.61369, 1.24236, 1.01021
Dipole moment mu (Debye): 0.7276
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1211.456
Zero-point vibrational energy (Hartree): 0.163739
Internal energy at 0 K (Hartree): -365.055895
Internal energy at 298.15 K (Hartree): -365.04669
Enthalpy at 298.15 K (Hartree): -365.045746
Free energy at 298.15 K (Hartree): -365.090536
Heat capacity at 298.15 K (cal/mol K): 32.55
Atomization energy at 0 K (kcal/mol): -1771.9724643801
Atomization energy at 298.15 K (kcal/mol): -1783.082511225
Atomization enthalpy at 298.15 K (kcal/mol): -1793.752046752
Atomization free energy at 298.15 K (kcal/mol): -1646.588636072