Molecule SMILES: OC12CC3NC1C23C#N
Rotational constants A, B, C (GHz): 2.51792, 1.65958, 1.29608
Dipole moment mu (Debye): 4.3355
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 986.7762
Zero-point vibrational energy (Hartree): 0.113678
Internal energy at 0 K (Hartree): -416.741443
Internal energy at 298.15 K (Hartree): -416.734063
Enthalpy at 298.15 K (Hartree): -416.733119
Free energy at 298.15 K (Hartree): -416.773244
Heat capacity at 298.15 K (cal/mol K): 28.521
Atomization energy at 0 K (kcal/mol): -1522.884021848
Atomization energy at 298.15 K (kcal/mol): -1531.585061642
Atomization enthalpy at 298.15 K (kcal/mol): -1539.88198564
Atomization free energy at 298.15 K (kcal/mol): -1419.710247086