Molecule SMILES: NC1=NC2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.78714, 1.79378, 1.31371
Dipole moment mu (Debye): 0.8617
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 975.6953
Zero-point vibrational energy (Hartree): 0.138701
Internal energy at 0 K (Hartree): -418.030837
Internal energy at 298.15 K (Hartree): -418.023543
Enthalpy at 298.15 K (Hartree): -418.022598
Free energy at 298.15 K (Hartree): -418.062175
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -1704.13874148
Atomization energy at 298.15 K (kcal/mol): -1714.6708525361
Atomization enthalpy at 298.15 K (kcal/mol): -1724.153141035
Atomization free energy at 298.15 K (kcal/mol): -1587.303468279