Molecule SMILES: CC(C)(C)CC=O
Rotational constants A, B, C (GHz): 4.13542, 1.63335, 1.60648
Dipole moment mu (Debye): 2.673
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 893.1598
Zero-point vibrational energy (Hartree): 0.168384
Internal energy at 0 K (Hartree): -310.940764
Internal energy at 298.15 K (Hartree): -310.931873
Enthalpy at 298.15 K (Hartree): -310.930928
Free energy at 298.15 K (Hartree): -310.974254
Heat capacity at 298.15 K (cal/mol K): 32.047
Atomization energy at 0 K (kcal/mol): -1752.178947993
Atomization energy at 298.15 K (kcal/mol): -1763.486032664
Atomization enthalpy at 298.15 K (kcal/mol): -1774.155568191
Atomization free energy at 298.15 K (kcal/mol): -1628.822601264