Molecule SMILES: C#CCC12OC1C1NC21
Rotational constants A, B, C (GHz): 3.4982, 1.23656, 1.07205
Dipole moment mu (Debye): 2.8584
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1127.1412
Zero-point vibrational energy (Hartree): 0.122156
Internal energy at 0 K (Hartree): -400.605236
Internal energy at 298.15 K (Hartree): -400.597382
Enthalpy at 298.15 K (Hartree): -400.596438
Free energy at 298.15 K (Hartree): -400.637933
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -1586.0170748291
Atomization energy at 298.15 K (kcal/mol): -1595.30985561
Atomization enthalpy at 298.15 K (kcal/mol): -1604.199775613
Atomization free energy at 298.15 K (kcal/mol): -1477.028174164