Molecule SMILES: C#CCC12CC1OC=N2
Rotational constants A, B, C (GHz): 4.15457, 1.18362, 1.05688
Dipole moment mu (Debye): 1.0173
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1124.2778
Zero-point vibrational energy (Hartree): 0.124
Internal energy at 0 K (Hartree): -400.709036
Internal energy at 298.15 K (Hartree): -400.701298
Enthalpy at 298.15 K (Hartree): -400.700354
Free energy at 298.15 K (Hartree): -400.741525
Heat capacity at 298.15 K (cal/mol K): 29.75
Atomization energy at 0 K (kcal/mol): -1651.1525090291
Atomization energy at 298.15 K (kcal/mol): -1660.5180808541
Atomization enthalpy at 298.15 K (kcal/mol): -1669.408000857
Atomization free energy at 298.15 K (kcal/mol): -1542.0330864921