Molecule SMILES: CC1OC1(C#C)C(N)=N
Rotational constants A, B, C (GHz): 2.1564, 1.55399, 1.06649
Dipole moment mu (Debye): 2.0556
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1165.0526
Zero-point vibrational energy (Hartree): 0.133388
Internal energy at 0 K (Hartree): -417.961701
Internal energy at 298.15 K (Hartree): -417.952245
Enthalpy at 298.15 K (Hartree): -417.951301
Free energy at 298.15 K (Hartree): -417.995675
Heat capacity at 298.15 K (cal/mol K): 35.507
Atomization energy at 0 K (kcal/mol): -1660.7552792561
Atomization energy at 298.15 K (kcal/mol): -1669.9307158541
Atomization enthalpy at 298.15 K (kcal/mol): -1679.413631862
Atomization free energy at 298.15 K (kcal/mol): -1545.5741197791