Molecule SMILES: OC12C3CC1NC23C#N
Rotational constants A, B, C (GHz): 2.80145, 1.55929, 1.30119
Dipole moment mu (Debye): 4.3902
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 986.9881
Zero-point vibrational energy (Hartree): 0.113762
Internal energy at 0 K (Hartree): -416.744691
Internal energy at 298.15 K (Hartree): -416.737455
Enthalpy at 298.15 K (Hartree): -416.736511
Free energy at 298.15 K (Hartree): -416.776276
Heat capacity at 298.15 K (cal/mol K): 28.307
Atomization energy at 0 K (kcal/mol): -1524.92217108
Atomization energy at 298.15 K (kcal/mol): -1533.7135721701
Atomization enthalpy at 298.15 K (kcal/mol): -1542.010496168
Atomization free energy at 298.15 K (kcal/mol): -1421.612854374