Molecule SMILES: OC12CC3C1NC23C#N
Rotational constants A, B, C (GHz): 2.61556, 1.56475, 1.4667
Dipole moment mu (Debye): 4.3358
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 955.2708
Zero-point vibrational energy (Hartree): 0.113218
Internal energy at 0 K (Hartree): -416.723784
Internal energy at 298.15 K (Hartree): -416.716565
Enthalpy at 298.15 K (Hartree): -416.715621
Free energy at 298.15 K (Hartree): -416.755328
Heat capacity at 298.15 K (cal/mol K): 28.315
Atomization energy at 0 K (kcal/mol): -1511.8028404171
Atomization energy at 298.15 K (kcal/mol): -1520.6049091601
Atomization enthalpy at 298.15 K (kcal/mol): -1528.901833158
Atomization free energy at 298.15 K (kcal/mol): -1408.467795842