Molecule SMILES: CC(CC#N)(CC#N)N
Rotational constants A, B, C (GHz): 4.27847, 0.85143, 0.83931
Dipole moment mu (Debye): 3.6073
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1384.4823
Zero-point vibrational energy (Hartree): 0.146397
Internal energy at 0 K (Hartree): -398.159198
Internal energy at 298.15 K (Hartree): -398.149256
Enthalpy at 298.15 K (Hartree): -398.148311
Free energy at 298.15 K (Hartree): -398.194046
Heat capacity at 298.15 K (cal/mol K): 35.953
Atomization energy at 0 K (kcal/mol): -1772.415485734
Atomization energy at 298.15 K (kcal/mol): -1782.174505702
Atomization enthalpy at 298.15 K (kcal/mol): -1792.249790206
Atomization free energy at 298.15 K (kcal/mol): -1651.04520499