Molecule SMILES: C#CC(=O)NC1CC1
Rotational constants A, B, C (GHz): 5.54799, 1.14171, 1.00403
Dipole moment mu (Debye): 3.5785
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1140.7403
Zero-point vibrational energy (Hartree): 0.117495
Internal energy at 0 K (Hartree): -362.636548
Internal energy at 298.15 K (Hartree): -362.628283
Enthalpy at 298.15 K (Hartree): -362.627338
Free energy at 298.15 K (Hartree): -362.670073
Heat capacity at 298.15 K (cal/mol K): 29.545
Atomization energy at 0 K (kcal/mol): -1509.513687585
Atomization energy at 298.15 K (kcal/mol): -1517.659381914
Atomization enthalpy at 298.15 K (kcal/mol): -1525.956305912
Atomization free energy at 298.15 K (kcal/mol): -1410.171482777