Molecule SMILES: COC1(C#C)C2CC1N2
Rotational constants A, B, C (GHz): 2.35732, 1.78134, 1.19389
Dipole moment mu (Debye): 1.7196
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1064.8482
Zero-point vibrational energy (Hartree): 0.146449
Internal energy at 0 K (Hartree): -401.824757
Internal energy at 298.15 K (Hartree): -401.81628
Enthalpy at 298.15 K (Hartree): -401.815336
Free energy at 298.15 K (Hartree): -401.857685
Heat capacity at 298.15 K (cal/mol K): 32.468
Atomization energy at 0 K (kcal/mol): -1723.425858104
Atomization energy at 298.15 K (kcal/mol): -1734.1048062661
Atomization enthalpy at 298.15 K (kcal/mol): -1744.180718279
Atomization free energy at 298.15 K (kcal/mol): -1601.210950246