Molecule SMILES: CC1=C(C(=O)CCC1)C
Rotational constants A, B, C (GHz): 2.03417, 1.73185, 0.97871
Dipole moment mu (Debye): 3.6679
Isotropic polarizability alpha (Bohr^3): 87.77
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1243.9315
Zero-point vibrational energy (Hartree): 0.182416
Internal energy at 0 K (Hartree): -387.149923
Internal energy at 298.15 K (Hartree): -387.140535
Enthalpy at 298.15 K (Hartree): -387.139591
Free energy at 298.15 K (Hartree): -387.18421
Heat capacity at 298.15 K (cal/mol K): 34.927
Atomization energy at 0 K (kcal/mol): -2075.7320010281
Atomization energy at 298.15 K (kcal/mol): -2088.5055742321
Atomization enthalpy at 298.15 K (kcal/mol): -2100.36047426
Atomization free energy at 298.15 K (kcal/mol): -1934.6215421621