Molecule SMILES: CC1COC(C=O)=N1
Rotational constants A, B, C (GHz): 4.49967, 1.42551, 1.15094
Dipole moment mu (Debye): 3.9075
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0753
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1015.4574
Zero-point vibrational energy (Hartree): 0.118394
Internal energy at 0 K (Hartree): -399.81999
Internal energy at 298.15 K (Hartree): -399.812273
Enthalpy at 298.15 K (Hartree): -399.811329
Free energy at 298.15 K (Hartree): -399.852812
Heat capacity at 298.15 K (cal/mol K): 26.848
Atomization energy at 0 K (kcal/mol): -1487.9493408001
Atomization energy at 298.15 K (kcal/mol): -1496.438282552
Atomization enthalpy at 298.15 K (kcal/mol): -1504.735834059
Atomization free energy at 298.15 K (kcal/mol): -1387.909973493