Molecule SMILES: CCC(=O)C(C)CC#C
Rotational constants A, B, C (GHz): 4.10594, 0.74376, 0.70731
Dipole moment mu (Debye): 2.3239
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1681.9189
Zero-point vibrational energy (Hartree): 0.178385
Internal energy at 0 K (Hartree): -387.088359
Internal energy at 298.15 K (Hartree): -387.077282
Enthalpy at 298.15 K (Hartree): -387.076338
Free energy at 298.15 K (Hartree): -387.125548
Heat capacity at 298.15 K (cal/mol K): 39.108
Atomization energy at 0 K (kcal/mol): -2037.1000369521
Atomization energy at 298.15 K (kcal/mol): -2048.8137474551
Atomization enthalpy at 298.15 K (kcal/mol): -2060.668647483
Atomization free energy at 298.15 K (kcal/mol): -1897.810609204