Molecule SMILES: CN=c1cnc(no1)O
Rotational constants A, B, C (GHz): 5.01454, 1.09678, 0.90499
Dipole moment mu (Debye): 0.7215
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0909
HOMO-LUMO gap (Hartree): 0.1518
Electronic spatial extent r2 (Bohr^2): 1212.8007
Zero-point vibrational energy (Hartree): 0.100254
Internal energy at 0 K (Hartree): -469.976747
Internal energy at 298.15 K (Hartree): -469.968747
Enthalpy at 298.15 K (Hartree): -469.967802
Free energy at 298.15 K (Hartree): -470.009937
Heat capacity at 298.15 K (cal/mol K): 28.7
Atomization energy at 0 K (kcal/mol): -1385.259375477
Atomization energy at 298.15 K (kcal/mol): -1392.681551929
Atomization enthalpy at 298.15 K (kcal/mol): -1400.384852413
Atomization free energy at 298.15 K (kcal/mol): -1289.078561011