Molecule SMILES: C#CC1=NCC2(O1)CC2
Rotational constants A, B, C (GHz): 4.3502, 1.1052, 0.95451
Dipole moment mu (Debye): 1.5379
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1221.049
Zero-point vibrational energy (Hartree): 0.123459
Internal energy at 0 K (Hartree): -400.711508
Internal energy at 298.15 K (Hartree): -400.703526
Enthalpy at 298.15 K (Hartree): -400.702582
Free energy at 298.15 K (Hartree): -400.744499
Heat capacity at 298.15 K (cal/mol K): 30.224
Atomization energy at 0 K (kcal/mol): -1652.703711277
Atomization energy at 298.15 K (kcal/mol): -1661.9161709061
Atomization enthalpy at 298.15 K (kcal/mol): -1670.806090909
Atomization free energy at 298.15 K (kcal/mol): -1543.8992982581