Molecule SMILES: OCC1CC(C=O)=CN1
Rotational constants A, B, C (GHz): 4.12188, 0.89613, 0.81048
Dipole moment mu (Debye): 5.1152
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1403.2633
Zero-point vibrational energy (Hartree): 0.148272
Internal energy at 0 K (Hartree): -439.1077
Internal energy at 298.15 K (Hartree): -439.098909
Enthalpy at 298.15 K (Hartree): -439.097965
Free energy at 298.15 K (Hartree): -439.141635
Heat capacity at 298.15 K (cal/mol K): 32.163
Atomization energy at 0 K (kcal/mol): -1764.2992843281
Atomization energy at 298.15 K (kcal/mol): -1774.7805671551
Atomization enthalpy at 298.15 K (kcal/mol): -1784.856479168
Atomization free energy at 298.15 K (kcal/mol): -1642.460254361