Molecule SMILES: C1CN1CC#CC=O
Rotational constants A, B, C (GHz): 9.43174, 0.72561, 0.69539
Dipole moment mu (Debye): 3.9549
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1546.7642
Zero-point vibrational energy (Hartree): 0.116979
Internal energy at 0 K (Hartree): -362.598663
Internal energy at 298.15 K (Hartree): -362.590239
Enthalpy at 298.15 K (Hartree): -362.589295
Free energy at 298.15 K (Hartree): -362.633153
Heat capacity at 298.15 K (cal/mol K): 28.309
Atomization energy at 0 K (kcal/mol): -1485.74050912
Atomization energy at 298.15 K (kcal/mol): -1493.786429518
Atomization enthalpy at 298.15 K (kcal/mol): -1502.083981025
Atomization free energy at 298.15 K (kcal/mol): -1387.0038504971