Molecule SMILES: CCC(CNC=O)C#C
Rotational constants A, B, C (GHz): 2.4455, 0.93914, 0.77184
Dipole moment mu (Debye): 3.3713
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1528.3649
Zero-point vibrational energy (Hartree): 0.168688
Internal energy at 0 K (Hartree): -403.146703
Internal energy at 298.15 K (Hartree): -403.136096
Enthalpy at 298.15 K (Hartree): -403.135152
Free energy at 298.15 K (Hartree): -403.183459
Heat capacity at 298.15 K (cal/mol K): 37.435
Atomization energy at 0 K (kcal/mol): -1925.107250704
Atomization energy at 298.15 K (kcal/mol): -1936.2267101841
Atomization enthalpy at 298.15 K (kcal/mol): -1947.488614207
Atomization free energy at 298.15 K (kcal/mol): -1791.9234855261