Molecule SMILES: OC1C2N3CC1C23C#N
Rotational constants A, B, C (GHz): 4.09602, 1.24087, 1.15822
Dipole moment mu (Debye): 5.0085
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1049.4315
Zero-point vibrational energy (Hartree): 0.113727
Internal energy at 0 K (Hartree): -416.746784
Internal energy at 298.15 K (Hartree): -416.739536
Enthalpy at 298.15 K (Hartree): -416.738592
Free energy at 298.15 K (Hartree): -416.778456
Heat capacity at 298.15 K (cal/mol K): 27.879
Atomization energy at 0 K (kcal/mol): -1526.235547417
Atomization energy at 298.15 K (kcal/mol): -1535.0194183991
Atomization enthalpy at 298.15 K (kcal/mol): -1543.316342397
Atomization free energy at 298.15 K (kcal/mol): -1422.9808239941