Molecule SMILES: N=COC(C#C)C1CN1
Rotational constants A, B, C (GHz): 1.95329, 1.38352, 0.89573
Dipole moment mu (Debye): 3.4108
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1296.5517
Zero-point vibrational energy (Hartree): 0.134313
Internal energy at 0 K (Hartree): -417.92928
Internal energy at 298.15 K (Hartree): -417.919893
Enthalpy at 298.15 K (Hartree): -417.918949
Free energy at 298.15 K (Hartree): -417.964578
Heat capacity at 298.15 K (cal/mol K): 33.099
Atomization energy at 0 K (kcal/mol): -1640.410809967
Atomization energy at 298.15 K (kcal/mol): -1649.629544686
Atomization enthalpy at 298.15 K (kcal/mol): -1659.112460694
Atomization free energy at 298.15 K (kcal/mol): -1526.060472406