Molecule SMILES: CN(C=O)C(=N)C1CO1
Rotational constants A, B, C (GHz): 3.95973, 0.98345, 0.82896
Dipole moment mu (Debye): 4.2504
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1340.134
Zero-point vibrational energy (Hartree): 0.135143
Internal energy at 0 K (Hartree): -455.14337
Internal energy at 298.15 K (Hartree): -455.13424
Enthalpy at 298.15 K (Hartree): -455.133296
Free energy at 298.15 K (Hartree): -455.178162
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -1638.078359014
Atomization energy at 298.15 K (kcal/mol): -1647.457736037
Atomization enthalpy at 298.15 K (kcal/mol): -1656.940652045
Atomization free energy at 298.15 K (kcal/mol): -1523.154478227