Molecule SMILES: CCCN=COCC#C
Rotational constants A, B, C (GHz): 3.44296, 0.60173, 0.53368
Dipole moment mu (Debye): 2.6557
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 2094.546
Zero-point vibrational energy (Hartree): 0.167424
Internal energy at 0 K (Hartree): -403.107115
Internal energy at 298.15 K (Hartree): -403.096379
Enthalpy at 298.15 K (Hartree): -403.095435
Free energy at 298.15 K (Hartree): -403.144795
Heat capacity at 298.15 K (cal/mol K): 37.16
Atomization energy at 0 K (kcal/mol): -1900.265424412
Atomization energy at 298.15 K (kcal/mol): -1911.3039352311
Atomization enthalpy at 298.15 K (kcal/mol): -1922.565839254
Atomization free energy at 298.15 K (kcal/mol): -1767.66147755