Molecule SMILES: CNC(=N)C(=O)C1CO1
Rotational constants A, B, C (GHz): 4.30346, 0.90835, 0.79196
Dipole moment mu (Debye): 1.214
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1434.1376
Zero-point vibrational energy (Hartree): 0.134567
Internal energy at 0 K (Hartree): -455.131727
Internal energy at 298.15 K (Hartree): -455.122112
Enthalpy at 298.15 K (Hartree): -455.121168
Free energy at 298.15 K (Hartree): -455.167527
Heat capacity at 298.15 K (cal/mol K): 33.098
Atomization energy at 0 K (kcal/mol): -1630.772271727
Atomization energy at 298.15 K (kcal/mol): -1639.847306885
Atomization enthalpy at 298.15 K (kcal/mol): -1649.330222893
Atomization free energy at 298.15 K (kcal/mol): -1516.480920012