Molecule SMILES: OC1CN2CC12CC#N
Rotational constants A, B, C (GHz): 2.80133, 1.30335, 1.04931
Dipole moment mu (Debye): 1.9962
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1148.5775
Zero-point vibrational energy (Hartree): 0.135897
Internal energy at 0 K (Hartree): -417.971154
Internal energy at 298.15 K (Hartree): -417.962685
Enthalpy at 298.15 K (Hartree): -417.961741
Free energy at 298.15 K (Hartree): -418.004905
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -1666.6871218331
Atomization energy at 298.15 K (kcal/mol): -1676.4819098141
Atomization enthalpy at 298.15 K (kcal/mol): -1685.964825822
Atomization free energy at 298.15 K (kcal/mol): -1551.3660278491