Molecule SMILES: O=CC1COCOC=N1
Rotational constants A, B, C (GHz): 3.37678, 1.22739, 0.9382
Dipole moment mu (Debye): 2.1557
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1179.3956
Zero-point vibrational energy (Hartree): 0.124405
Internal energy at 0 K (Hartree): -475.023872
Internal energy at 298.15 K (Hartree): -475.01587
Enthalpy at 298.15 K (Hartree): -475.014926
Free energy at 298.15 K (Hartree): -475.057321
Heat capacity at 298.15 K (cal/mol K): 28.774
Atomization energy at 0 K (kcal/mol): -1575.3632270271
Atomization energy at 298.15 K (kcal/mol): -1584.561881458
Atomization enthalpy at 298.15 K (kcal/mol): -1593.4518014611
Atomization free energy at 298.15 K (kcal/mol): -1466.334165786