Molecule SMILES: CC1CC1(C#N)N(C)C
Rotational constants A, B, C (GHz): 2.13819, 1.36385, 1.16834
Dipole moment mu (Debye): 3.4844
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1224.4319
Zero-point vibrational energy (Hartree): 0.180619
Internal energy at 0 K (Hartree): -383.265624
Internal energy at 298.15 K (Hartree): -383.255349
Enthalpy at 298.15 K (Hartree): -383.254404
Free energy at 298.15 K (Hartree): -383.300372
Heat capacity at 298.15 K (cal/mol K): 37.577
Atomization energy at 0 K (kcal/mol): -1987.460309998
Atomization energy at 298.15 K (kcal/mol): -1999.6766552101
Atomization enthalpy at 298.15 K (kcal/mol): -2011.530927729
Atomization free energy at 298.15 K (kcal/mol): -1846.2789426151