Molecule SMILES: CC1(C)CN=C(CO)N1
Rotational constants A, B, C (GHz): 3.64494, 0.98014, 0.93878
Dipole moment mu (Debye): 3.931
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1365.8168
Zero-point vibrational energy (Hartree): 0.182189
Internal energy at 0 K (Hartree): -420.431276
Internal energy at 298.15 K (Hartree): -420.421668
Enthalpy at 298.15 K (Hartree): -420.420724
Free energy at 298.15 K (Hartree): -420.465492
Heat capacity at 298.15 K (cal/mol K): 36.274
Atomization energy at 0 K (kcal/mol): -1954.7325781031
Atomization energy at 298.15 K (kcal/mol): -1967.3668443091
Atomization enthalpy at 298.15 K (kcal/mol): -1979.2217443371
Atomization free energy at 298.15 K (kcal/mol): -1812.96135226