Molecule SMILES: CC(C#C)C1NC1C#N
Rotational constants A, B, C (GHz): 2.21264, 1.25353, 0.95456
Dipole moment mu (Debye): 4.6593
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1267.8964
Zero-point vibrational energy (Hartree): 0.134495
Internal energy at 0 K (Hartree): -380.822577
Internal energy at 298.15 K (Hartree): -380.81326
Enthalpy at 298.15 K (Hartree): -380.812316
Free energy at 298.15 K (Hartree): -380.857167
Heat capacity at 298.15 K (cal/mol K): 33.858
Atomization energy at 0 K (kcal/mol): -1710.1295699031
Atomization energy at 298.15 K (kcal/mol): -1719.3928577611
Atomization enthalpy at 298.15 K (kcal/mol): -1728.875773769
Atomization free energy at 298.15 K (kcal/mol): -1595.5909796421