Molecule SMILES: CNC1(C#N)C(C)C1C
Rotational constants A, B, C (GHz): 1.92208, 1.37003, 1.14626
Dipole moment mu (Debye): 4.9792
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1247.7768
Zero-point vibrational energy (Hartree): 0.181008
Internal energy at 0 K (Hartree): -383.263781
Internal energy at 298.15 K (Hartree): -383.253265
Enthalpy at 298.15 K (Hartree): -383.252321
Free energy at 298.15 K (Hartree): -383.298809
Heat capacity at 298.15 K (cal/mol K): 38.175
Atomization energy at 0 K (kcal/mol): -1986.303810911
Atomization energy at 298.15 K (kcal/mol): -1998.368926454
Atomization enthalpy at 298.15 K (kcal/mol): -2010.223826482
Atomization free energy at 298.15 K (kcal/mol): -1845.298146048