Molecule SMILES: ON=C1C2CC2C11CN1
Rotational constants A, B, C (GHz): 2.39468, 1.59312, 1.08571
Dipole moment mu (Debye): 0.9787
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1113.476
Zero-point vibrational energy (Hartree): 0.136122
Internal energy at 0 K (Hartree): -417.901197
Internal energy at 298.15 K (Hartree): -417.893249
Enthalpy at 298.15 K (Hartree): -417.892305
Free energy at 298.15 K (Hartree): -417.933597
Heat capacity at 298.15 K (cal/mol K): 30.788
Atomization energy at 0 K (kcal/mol): -1622.7884747201
Atomization energy at 298.15 K (kcal/mol): -1632.9101948901
Atomization enthalpy at 298.15 K (kcal/mol): -1642.393110898
Atomization free energy at 298.15 K (kcal/mol): -1506.619616077