Molecule SMILES: C(C1CO1)C1=NOC=N1
Rotational constants A, B, C (GHz): 5.52818, 0.91143, 0.83169
Dipole moment mu (Debye): 2.2408
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1328.8536
Zero-point vibrational energy (Hartree): 0.113063
Internal energy at 0 K (Hartree): -453.918016
Internal energy at 298.15 K (Hartree): -453.910429
Enthalpy at 298.15 K (Hartree): -453.909485
Free energy at 298.15 K (Hartree): -453.951883
Heat capacity at 298.15 K (cal/mol K): 26.784
Atomization energy at 0 K (kcal/mol): -1497.0093157421
Atomization energy at 298.15 K (kcal/mol): -1505.5798336641
Atomization enthalpy at 298.15 K (kcal/mol): -1513.8767576621
Atomization free energy at 298.15 K (kcal/mol): -1394.875950902