Molecule SMILES: CC(C)C(C)C=O
Rotational constants A, B, C (GHz): 3.51112, 1.96377, 1.36639
Dipole moment mu (Debye): 2.7421
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 924.3641
Zero-point vibrational energy (Hartree): 0.168626
Internal energy at 0 K (Hartree): -310.940657
Internal energy at 298.15 K (Hartree): -310.931602
Enthalpy at 298.15 K (Hartree): -310.930658
Free energy at 298.15 K (Hartree): -310.974334
Heat capacity at 298.15 K (cal/mol K): 31.889
Atomization energy at 0 K (kcal/mol): -1752.11180453
Atomization energy at 298.15 K (kcal/mol): -1763.315977725
Atomization enthalpy at 298.15 K (kcal/mol): -1773.986140761
Atomization free energy at 298.15 K (kcal/mol): -1628.872801984