Molecule SMILES: CC1COC(=O)N1C=N
Rotational constants A, B, C (GHz): 2.34542, 1.65212, 1.09098
Dipole moment mu (Debye): 6.5303
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1110.6469
Zero-point vibrational energy (Hartree): 0.136709
Internal energy at 0 K (Hartree): -455.193462
Internal energy at 298.15 K (Hartree): -455.184926
Enthalpy at 298.15 K (Hartree): -455.183982
Free energy at 298.15 K (Hartree): -455.227153
Heat capacity at 298.15 K (cal/mol K): 30.623
Atomization energy at 0 K (kcal/mol): -1669.5115398421
Atomization energy at 298.15 K (kcal/mol): -1679.2636572111
Atomization enthalpy at 298.15 K (kcal/mol): -1688.7465732191
Atomization free energy at 298.15 K (kcal/mol): -1553.896771646