Molecule SMILES: CCC1(C)CC(C)C1=O
Rotational constants A, B, C (GHz): 2.453, 1.12092, 1.03776
Dipole moment mu (Debye): 2.5561
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1358.8952
Zero-point vibrational energy (Hartree): 0.203302
Internal energy at 0 K (Hartree): -388.316534
Internal energy at 298.15 K (Hartree): -388.305959
Enthalpy at 298.15 K (Hartree): -388.305014
Free energy at 298.15 K (Hartree): -388.352117
Heat capacity at 298.15 K (cal/mol K): 38.797
Atomization energy at 0 K (kcal/mol): -2179.9392831131
Atomization energy at 298.15 K (kcal/mol): -2193.7451086221
Atomization enthalpy at 298.15 K (kcal/mol): -2206.785373151
Atomization free energy at 298.15 K (kcal/mol): -2026.2711141391