Molecule SMILES: C1C(=O)CN=C(N1)CO
Rotational constants A, B, C (GHz): 4.06625, 1.01982, 0.85193
Dipole moment mu (Debye): 2.7349
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1306.8985
Zero-point vibrational energy (Hartree): 0.13658
Internal energy at 0 K (Hartree): -455.166979
Internal energy at 298.15 K (Hartree): -455.158286
Enthalpy at 298.15 K (Hartree): -455.157342
Free energy at 298.15 K (Hartree): -455.201452
Heat capacity at 298.15 K (cal/mol K): 31.404
Atomization energy at 0 K (kcal/mol): -1652.8932189951
Atomization energy at 298.15 K (kcal/mol): -1662.546817451
Atomization enthalpy at 298.15 K (kcal/mol): -1672.0297334591
Atomization free energy at 298.15 K (kcal/mol): -1537.7691628371