Molecule SMILES: CCN1C(C)C1(C)C#N
Rotational constants A, B, C (GHz): 1.86701, 1.37557, 1.03247
Dipole moment mu (Debye): 5.0608
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1302.9199
Zero-point vibrational energy (Hartree): 0.180144
Internal energy at 0 K (Hartree): -383.263353
Internal energy at 298.15 K (Hartree): -383.252821
Enthalpy at 298.15 K (Hartree): -383.251877
Free energy at 298.15 K (Hartree): -383.298761
Heat capacity at 298.15 K (cal/mol K): 37.949
Atomization energy at 0 K (kcal/mol): -1986.035237059
Atomization energy at 298.15 K (kcal/mol): -1998.090312458
Atomization enthalpy at 298.15 K (kcal/mol): -2009.945212486
Atomization free energy at 298.15 K (kcal/mol): -1845.268025616