Molecule SMILES: CN1C(CO)C1CC#C
Rotational constants A, B, C (GHz): 3.55194, 0.87626, 0.81467
Dipole moment mu (Debye): 1.3732
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1462.3513
Zero-point vibrational energy (Hartree): 0.168091
Internal energy at 0 K (Hartree): -403.066718
Internal energy at 298.15 K (Hartree): -403.056312
Enthalpy at 298.15 K (Hartree): -403.055368
Free energy at 298.15 K (Hartree): -403.102622
Heat capacity at 298.15 K (cal/mol K): 37.385
Atomization energy at 0 K (kcal/mol): -1874.915943339
Atomization energy at 298.15 K (kcal/mol): -1886.161532128
Atomization enthalpy at 298.15 K (kcal/mol): -1897.423436151
Atomization free energy at 298.15 K (kcal/mol): -1741.197540493