Molecule SMILES: C#CC1C2NC3C2OC13
Rotational constants A, B, C (GHz): 3.64557, 1.53942, 1.33351
Dipole moment mu (Debye): 1.634
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 956.7845
Zero-point vibrational energy (Hartree): 0.12562
Internal energy at 0 K (Hartree): -400.642331
Internal energy at 298.15 K (Hartree): -400.635679
Enthalpy at 298.15 K (Hartree): -400.634735
Free energy at 298.15 K (Hartree): -400.673246
Heat capacity at 298.15 K (cal/mol K): 27.407
Atomization energy at 0 K (kcal/mol): -1609.2945211841
Atomization energy at 298.15 K (kcal/mol): -1619.341567783
Atomization enthalpy at 298.15 K (kcal/mol): -1628.231487786
Atomization free energy at 298.15 K (kcal/mol): -1499.187399481