Molecule SMILES: CC(C)(C#N)NCC#C
Rotational constants A, B, C (GHz): 3.30314, 0.95364, 0.91004
Dipole moment mu (Debye): 4.1929
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1349.979
Zero-point vibrational energy (Hartree): 0.156522
Internal energy at 0 K (Hartree): -382.036666
Internal energy at 298.15 K (Hartree): -382.026322
Enthalpy at 298.15 K (Hartree): -382.025378
Free energy at 298.15 K (Hartree): -382.07254
Heat capacity at 298.15 K (cal/mol K): 37.901
Atomization energy at 0 K (kcal/mol): -1844.1297242901
Atomization energy at 298.15 K (kcal/mol): -1854.5256658931
Atomization enthalpy at 298.15 K (kcal/mol): -1865.194573911
Atomization free energy at 298.15 K (kcal/mol): -1717.025893813