Molecule SMILES: CC1N(C)C1(C)CC#N
Rotational constants A, B, C (GHz): 2.91096, 1.04794, 0.96972
Dipole moment mu (Debye): 4.6526
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1337.2464
Zero-point vibrational energy (Hartree): 0.180109
Internal energy at 0 K (Hartree): -383.264054
Internal energy at 298.15 K (Hartree): -383.253531
Enthalpy at 298.15 K (Hartree): -383.252586
Free energy at 298.15 K (Hartree): -383.299538
Heat capacity at 298.15 K (cal/mol K): 37.9
Atomization energy at 0 K (kcal/mol): -1986.475120868
Atomization energy at 298.15 K (kcal/mol): -1998.5358438481
Atomization enthalpy at 298.15 K (kcal/mol): -2010.390116367
Atomization free energy at 298.15 K (kcal/mol): -1845.755600109