Molecule SMILES: OC1(CC1N1CC1)C#N
Rotational constants A, B, C (GHz): 3.52422, 0.99445, 0.97798
Dipole moment mu (Debye): 5.9245
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1270.6251
Zero-point vibrational energy (Hartree): 0.134863
Internal energy at 0 K (Hartree): -417.96289
Internal energy at 298.15 K (Hartree): -417.954291
Enthalpy at 298.15 K (Hartree): -417.953347
Free energy at 298.15 K (Hartree): -417.996556
Heat capacity at 298.15 K (cal/mol K): 32.082
Atomization energy at 0 K (kcal/mol): -1661.5013874571
Atomization energy at 298.15 K (kcal/mol): -1671.214599268
Atomization enthalpy at 298.15 K (kcal/mol): -1680.697515276
Atomization free energy at 298.15 K (kcal/mol): -1546.126955208