Molecule SMILES: O=C(C#N)C12CC(C1)N2
Rotational constants A, B, C (GHz): 3.13098, 1.33494, 1.09847
Dipole moment mu (Debye): 4.4456
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0956
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1086.4931
Zero-point vibrational energy (Hartree): 0.11306
Internal energy at 0 K (Hartree): -416.746841
Internal energy at 298.15 K (Hartree): -416.739122
Enthalpy at 298.15 K (Hartree): -416.738178
Free energy at 298.15 K (Hartree): -416.780183
Heat capacity at 298.15 K (cal/mol K): 28.119
Atomization energy at 0 K (kcal/mol): -1526.2713154301
Atomization energy at 298.15 K (kcal/mol): -1534.7596296731
Atomization enthalpy at 298.15 K (kcal/mol): -1543.056553671
Atomization free energy at 298.15 K (kcal/mol): -1424.064532037