Molecule SMILES: C#CC1=NCCOCO1
Rotational constants A, B, C (GHz): 3.67948, 1.2152, 0.95729
Dipole moment mu (Debye): 1.2547
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1185.9966
Zero-point vibrational energy (Hartree): 0.124415
Internal energy at 0 K (Hartree): -437.846703
Internal energy at 298.15 K (Hartree): -437.838676
Enthalpy at 298.15 K (Hartree): -437.837732
Free energy at 298.15 K (Hartree): -437.879517
Heat capacity at 298.15 K (cal/mol K): 29.994
Atomization energy at 0 K (kcal/mol): -1600.863937769
Atomization energy at 298.15 K (kcal/mol): -1610.0475319841
Atomization enthalpy at 298.15 K (kcal/mol): -1618.937451987
Atomization free energy at 298.15 K (kcal/mol): -1491.6924319851