Molecule SMILES: CC#CC1(C)NC1CO
Rotational constants A, B, C (GHz): 2.10395, 1.01794, 0.75451
Dipole moment mu (Debye): 2.3961
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1571.9378
Zero-point vibrational energy (Hartree): 0.168593
Internal energy at 0 K (Hartree): -403.098592
Internal energy at 298.15 K (Hartree): -403.087891
Enthalpy at 298.15 K (Hartree): -403.086947
Free energy at 298.15 K (Hartree): -403.135959
Heat capacity at 298.15 K (cal/mol K): 37.579
Atomization energy at 0 K (kcal/mol): -1894.917165205
Atomization energy at 298.15 K (kcal/mol): -1905.9776388391
Atomization enthalpy at 298.15 K (kcal/mol): -1917.239542862
Atomization free energy at 298.15 K (kcal/mol): -1762.1168080261