Molecule SMILES: CC1=C(O)C(=N)N=CN1
Rotational constants A, B, C (GHz): 2.41013, 1.86793, 1.0593
Dipole moment mu (Debye): 4.9812
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1078.6425
Zero-point vibrational energy (Hartree): 0.126443
Internal energy at 0 K (Hartree): -434.122455
Internal energy at 298.15 K (Hartree): -434.114463
Enthalpy at 298.15 K (Hartree): -434.113519
Free energy at 298.15 K (Hartree): -434.154877
Heat capacity at 298.15 K (cal/mol K): 30.337
Atomization energy at 0 K (kcal/mol): -1613.025689698
Atomization energy at 298.15 K (kcal/mol): -1622.230619219
Atomization enthalpy at 298.15 K (kcal/mol): -1631.120539222
Atomization free energy at 298.15 K (kcal/mol): -1503.24801022