Molecule SMILES: O=CC1(NC2CC12)C#N
Rotational constants A, B, C (GHz): 2.55655, 1.5663, 1.17261
Dipole moment mu (Debye): 5.0118
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1041.9469
Zero-point vibrational energy (Hartree): 0.111799
Internal energy at 0 K (Hartree): -416.765101
Internal energy at 298.15 K (Hartree): -416.757063
Enthalpy at 298.15 K (Hartree): -416.756118
Free energy at 298.15 K (Hartree): -416.798157
Heat capacity at 298.15 K (cal/mol K): 29.496
Atomization energy at 0 K (kcal/mol): -1537.7296297701
Atomization energy at 298.15 K (kcal/mol): -1546.017768642
Atomization enthalpy at 298.15 K (kcal/mol): -1554.314065131
Atomization free energy at 298.15 K (kcal/mol): -1435.343378803