Molecule SMILES: CCN(CC=O)CC#C
Rotational constants A, B, C (GHz): 2.97924, 0.85487, 0.74158
Dipole moment mu (Debye): 2.4609
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1552.8084
Zero-point vibrational energy (Hartree): 0.166715
Internal energy at 0 K (Hartree): -403.100282
Internal energy at 298.15 K (Hartree): -403.089621
Enthalpy at 298.15 K (Hartree): -403.088676
Free energy at 298.15 K (Hartree): -403.137108
Heat capacity at 298.15 K (cal/mol K): 37.497
Atomization energy at 0 K (kcal/mol): -1895.977655415
Atomization energy at 298.15 K (kcal/mol): -1907.0632294091
Atomization enthalpy at 298.15 K (kcal/mol): -1918.324505923
Atomization free energy at 298.15 K (kcal/mol): -1762.837815867