Molecule SMILES: CC1(OCC1=NO)C#N
Rotational constants A, B, C (GHz): 2.47229, 1.22732, 1.11157
Dipole moment mu (Debye): 4.1627
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1154.4597
Zero-point vibrational energy (Hartree): 0.110024
Internal energy at 0 K (Hartree): -453.886462
Internal energy at 298.15 K (Hartree): -453.877486
Enthalpy at 298.15 K (Hartree): -453.876541
Free energy at 298.15 K (Hartree): -453.92034
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1477.208896756
Atomization energy at 298.15 K (kcal/mol): -1484.907804677
Atomization enthalpy at 298.15 K (kcal/mol): -1493.204101166
Atomization free energy at 298.15 K (kcal/mol): -1375.0824345151