Molecule SMILES: CC(CNCC#N)C#C
Rotational constants A, B, C (GHz): 5.12563, 0.59784, 0.55456
Dipole moment mu (Debye): 3.5003
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1920.6887
Zero-point vibrational energy (Hartree): 0.157289
Internal energy at 0 K (Hartree): -382.038151
Internal energy at 298.15 K (Hartree): -382.027745
Enthalpy at 298.15 K (Hartree): -382.026801
Free energy at 298.15 K (Hartree): -382.074521
Heat capacity at 298.15 K (cal/mol K): 36.575
Atomization energy at 0 K (kcal/mol): -1845.0615751551
Atomization energy at 298.15 K (kcal/mol): -1855.4186112
Atomization enthalpy at 298.15 K (kcal/mol): -1866.087519218
Atomization free energy at 298.15 K (kcal/mol): -1718.268989142