Molecule SMILES: CC1(CC#CC=O)CN1
Rotational constants A, B, C (GHz): 4.65671, 0.63946, 0.62293
Dipole moment mu (Debye): 4.7507
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1796.9602
Zero-point vibrational energy (Hartree): 0.145275
Internal energy at 0 K (Hartree): -401.903239
Internal energy at 298.15 K (Hartree): -401.893363
Enthalpy at 298.15 K (Hartree): -401.892418
Free energy at 298.15 K (Hartree): -401.939958
Heat capacity at 298.15 K (cal/mol K): 34.268
Atomization energy at 0 K (kcal/mol): -1772.6740194421
Atomization energy at 298.15 K (kcal/mol): -1782.4750825131
Atomization enthalpy at 298.15 K (kcal/mol): -1792.550367017
Atomization free energy at 298.15 K (kcal/mol): -1652.8379982031