Molecule SMILES: CC(C#C)C(C)C(N)=O
Rotational constants A, B, C (GHz): 1.93058, 1.45969, 0.96974
Dipole moment mu (Debye): 2.9588
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1282.5577
Zero-point vibrational energy (Hartree): 0.168271
Internal energy at 0 K (Hartree): -403.15845
Internal energy at 298.15 K (Hartree): -403.147771
Enthalpy at 298.15 K (Hartree): -403.146827
Free energy at 298.15 K (Hartree): -403.194736
Heat capacity at 298.15 K (cal/mol K): 38.957
Atomization energy at 0 K (kcal/mol): -1932.4785989271
Atomization energy at 298.15 K (kcal/mol): -1943.5528777591
Atomization enthalpy at 298.15 K (kcal/mol): -1954.814781782
Atomization free energy at 298.15 K (kcal/mol): -1798.9999045191