Molecule SMILES: CC1N=C(N)C(O)C1O
Rotational constants A, B, C (GHz): 2.41554, 1.54485, 1.08595
Dipole moment mu (Debye): 0.8636
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1143.1511
Zero-point vibrational energy (Hartree): 0.160136
Internal energy at 0 K (Hartree): -456.365712
Internal energy at 298.15 K (Hartree): -456.356758
Enthalpy at 298.15 K (Hartree): -456.355814
Free energy at 298.15 K (Hartree): -456.398802
Heat capacity at 298.15 K (cal/mol K): 34.924
Atomization energy at 0 K (kcal/mol): -1777.257345178
Atomization energy at 298.15 K (kcal/mol): -1788.524269273
Atomization enthalpy at 298.15 K (kcal/mol): -1799.193177291
Atomization free energy at 298.15 K (kcal/mol): -1647.894482301