Molecule SMILES: OC1=C(NC=N1)C1CO1
Rotational constants A, B, C (GHz): 3.21721, 1.3072, 0.98904
Dipole moment mu (Debye): 1.7142
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1140.4514
Zero-point vibrational energy (Hartree): 0.11409
Internal energy at 0 K (Hartree): -453.957964
Internal energy at 298.15 K (Hartree): -453.950282
Enthalpy at 298.15 K (Hartree): -453.949338
Free energy at 298.15 K (Hartree): -453.990664
Heat capacity at 298.15 K (cal/mol K): 28.573
Atomization energy at 0 K (kcal/mol): -1522.077045274
Atomization energy at 298.15 K (kcal/mol): -1530.587949841
Atomization enthalpy at 298.15 K (kcal/mol): -1538.884873839
Atomization free energy at 298.15 K (kcal/mol): -1419.211377431