Molecule SMILES: COC(=N)N1CC1C#C
Rotational constants A, B, C (GHz): 2.84276, 1.19606, 0.99983
Dipole moment mu (Debye): 1.8009
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1231.0798
Zero-point vibrational energy (Hartree): 0.134103
Internal energy at 0 K (Hartree): -417.945834
Internal energy at 298.15 K (Hartree): -417.936532
Enthalpy at 298.15 K (Hartree): -417.935588
Free energy at 298.15 K (Hartree): -417.98043
Heat capacity at 298.15 K (cal/mol K): 33.509
Atomization energy at 0 K (kcal/mol): -1650.798593953
Atomization energy at 298.15 K (kcal/mol): -1660.070666937
Atomization enthalpy at 298.15 K (kcal/mol): -1669.553582945
Atomization free energy at 298.15 K (kcal/mol): -1536.007745074