Molecule SMILES: NC1COC1=NCC#C
Rotational constants A, B, C (GHz): 3.52282, 0.86473, 0.7664
Dipole moment mu (Debye): 1.5597
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1493.7459
Zero-point vibrational energy (Hartree): 0.134888
Internal energy at 0 K (Hartree): -417.949956
Internal energy at 298.15 K (Hartree): -417.94057
Enthalpy at 298.15 K (Hartree): -417.939626
Free energy at 298.15 K (Hartree): -417.985866
Heat capacity at 298.15 K (cal/mol K): 33.306
Atomization energy at 0 K (kcal/mol): -1653.385186051
Atomization energy at 298.15 K (kcal/mol): -1662.604548279
Atomization enthalpy at 298.15 K (kcal/mol): -1672.087464287
Atomization free energy at 298.15 K (kcal/mol): -1539.418883998