Molecule SMILES: CC#CC1(CO)NC1C
Rotational constants A, B, C (GHz): 1.73758, 1.28493, 0.81929
Dipole moment mu (Debye): 1.8957
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1475.6123
Zero-point vibrational energy (Hartree): 0.1683
Internal energy at 0 K (Hartree): -403.099052
Internal energy at 298.15 K (Hartree): -403.088239
Enthalpy at 298.15 K (Hartree): -403.087295
Free energy at 298.15 K (Hartree): -403.136504
Heat capacity at 298.15 K (cal/mol K): 37.736
Atomization energy at 0 K (kcal/mol): -1895.205819345
Atomization energy at 298.15 K (kcal/mol): -1906.196011971
Atomization enthalpy at 298.15 K (kcal/mol): -1917.457915994
Atomization free energy at 298.15 K (kcal/mol): -1762.4588004311