Molecule SMILES: OCC1(NC1C#C)C#N
Rotational constants A, B, C (GHz): 2.42768, 1.23435, 0.96415
Dipole moment mu (Debye): 3.7829
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1213.0498
Zero-point vibrational energy (Hartree): 0.11102
Internal energy at 0 K (Hartree): -416.746453
Internal energy at 298.15 K (Hartree): -416.737371
Enthalpy at 298.15 K (Hartree): -416.736427
Free energy at 298.15 K (Hartree): -416.780669
Heat capacity at 298.15 K (cal/mol K): 32.675
Atomization energy at 0 K (kcal/mol): -1526.027841938
Atomization energy at 298.15 K (kcal/mol): -1533.6608614141
Atomization enthalpy at 298.15 K (kcal/mol): -1541.957785412
Atomization free energy at 298.15 K (kcal/mol): -1424.369501411