Molecule SMILES: CCC(CC#C)NC=O
Rotational constants A, B, C (GHz): 2.03316, 1.20323, 0.83774
Dipole moment mu (Debye): 3.5995
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1417.6839
Zero-point vibrational energy (Hartree): 0.168224
Internal energy at 0 K (Hartree): -403.148004
Internal energy at 298.15 K (Hartree): -403.137328
Enthalpy at 298.15 K (Hartree): -403.136384
Free energy at 298.15 K (Hartree): -403.18485
Heat capacity at 298.15 K (cal/mol K): 37.625
Atomization energy at 0 K (kcal/mol): -1925.9236399131
Atomization energy at 298.15 K (kcal/mol): -1936.9998012721
Atomization enthalpy at 298.15 K (kcal/mol): -1948.261705295
Atomization free energy at 298.15 K (kcal/mol): -1792.7963505451