Molecule SMILES: O=C1NCC(=C1)C1CN1
Rotational constants A, B, C (GHz): 4.13671, 0.99979, 0.85896
Dipole moment mu (Debye): 3.7328
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1315.211
Zero-point vibrational energy (Hartree): 0.137646
Internal energy at 0 K (Hartree): -418.026348
Internal energy at 298.15 K (Hartree): -418.018161
Enthalpy at 298.15 K (Hartree): -418.017217
Free energy at 298.15 K (Hartree): -418.060359
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1701.321853579
Atomization energy at 298.15 K (kcal/mol): -1711.2935990981
Atomization enthalpy at 298.15 K (kcal/mol): -1720.776515106
Atomization free energy at 298.15 K (kcal/mol): -1586.163911935