Molecule SMILES: CC1(CN1)C(=N)NC=O
Rotational constants A, B, C (GHz): 3.35016, 1.09454, 0.9023
Dipole moment mu (Debye): 4.6634
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1295.4002
Zero-point vibrational energy (Hartree): 0.148141
Internal energy at 0 K (Hartree): -435.280301
Internal energy at 298.15 K (Hartree): -435.27133
Enthalpy at 298.15 K (Hartree): -435.270386
Free energy at 298.15 K (Hartree): -435.314275
Heat capacity at 298.15 K (cal/mol K): 32.96
Atomization energy at 0 K (kcal/mol): -1711.732855398
Atomization energy at 298.15 K (kcal/mol): -1722.100559096
Atomization enthalpy at 298.15 K (kcal/mol): -1732.176471109
Atomization free energy at 298.15 K (kcal/mol): -1589.558108116