Molecule SMILES: NC(CCO)(C#C)C#N
Rotational constants A, B, C (GHz): 2.17796, 1.08566, 0.91284
Dipole moment mu (Debye): 3.6008
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1340.1545
Zero-point vibrational energy (Hartree): 0.133402
Internal energy at 0 K (Hartree): -417.961012
Internal energy at 298.15 K (Hartree): -417.950676
Enthalpy at 298.15 K (Hartree): -417.949732
Free energy at 298.15 K (Hartree): -417.996442
Heat capacity at 298.15 K (cal/mol K): 36.844
Atomization energy at 0 K (kcal/mol): -1660.322925555
Atomization energy at 298.15 K (kcal/mol): -1668.946154233
Atomization enthalpy at 298.15 K (kcal/mol): -1678.429070241
Atomization free energy at 298.15 K (kcal/mol): -1546.055419182