Molecule SMILES: Cc1nc(no1)O
Rotational constants A, B, C (GHz): 7.5822, 2.18673, 1.71534
Dipole moment mu (Debye): 3.3509
Isotropic polarizability alpha (Bohr^3): 48.02
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 676.4096
Zero-point vibrational energy (Hartree): 0.078737
Internal energy at 0 K (Hartree): -376.587043
Internal energy at 298.15 K (Hartree): -376.580822
Enthalpy at 298.15 K (Hartree): -376.579877
Free energy at 298.15 K (Hartree): -376.617925
Heat capacity at 298.15 K (cal/mol K): 21.523
Atomization energy at 0 K (kcal/mol): -1097.359501295
Atomization energy at 298.15 K (kcal/mol): -1103.231730517
Atomization enthalpy at 298.15 K (kcal/mol): -1109.157298004
Atomization free energy at 298.15 K (kcal/mol): -1024.978220672