Molecule SMILES: CC1N=C(N)OC1(C)C
Rotational constants A, B, C (GHz): 2.24688, 1.51782, 1.17917
Dipole moment mu (Debye): 1.6301
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1171.4712
Zero-point vibrational energy (Hartree): 0.182139
Internal energy at 0 K (Hartree): -420.452266
Internal energy at 298.15 K (Hartree): -420.442689
Enthalpy at 298.15 K (Hartree): -420.441745
Free energy at 298.15 K (Hartree): -420.486184
Heat capacity at 298.15 K (cal/mol K): 37.085
Atomization energy at 0 K (kcal/mol): -1967.903992013
Atomization energy at 298.15 K (kcal/mol): -1980.557710998
Atomization enthalpy at 298.15 K (kcal/mol): -1992.412611026
Atomization free energy at 298.15 K (kcal/mol): -1825.945768488