Molecule SMILES: CC1CC(=N)N1C(N)=O
Rotational constants A, B, C (GHz): 2.04939, 1.72197, 1.01035
Dipole moment mu (Debye): 1.557
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1175.4276
Zero-point vibrational energy (Hartree): 0.148057
Internal energy at 0 K (Hartree): -435.313423
Internal energy at 298.15 K (Hartree): -435.304362
Enthalpy at 298.15 K (Hartree): -435.303418
Free energy at 298.15 K (Hartree): -435.347425
Heat capacity at 298.15 K (cal/mol K): 33.543
Atomization energy at 0 K (kcal/mol): -1732.517208496
Atomization energy at 298.15 K (kcal/mol): -1742.8284363841
Atomization enthalpy at 298.15 K (kcal/mol): -1752.9043483971
Atomization free energy at 298.15 K (kcal/mol): -1610.3600314661