Molecule SMILES: NC1=CC(CC1O)=NO
Rotational constants A, B, C (GHz): 3.32647, 1.07779, 0.84096
Dipole moment mu (Debye): 2.694
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1314.2368
Zero-point vibrational energy (Hartree): 0.136265
Internal energy at 0 K (Hartree): -455.123896
Internal energy at 298.15 K (Hartree): -455.115081
Enthalpy at 298.15 K (Hartree): -455.114137
Free energy at 298.15 K (Hartree): -455.157435
Heat capacity at 298.15 K (cal/mol K): 33.725
Atomization energy at 0 K (kcal/mol): -1625.8582487481
Atomization energy at 298.15 K (kcal/mol): -1635.435291106
Atomization enthalpy at 298.15 K (kcal/mol): -1644.9182071141
Atomization free energy at 298.15 K (kcal/mol): -1510.1480991841