Molecule SMILES: CCC1C2OC1(C)C2=O
Rotational constants A, B, C (GHz): 2.80011, 1.22056, 1.02318
Dipole moment mu (Debye): 3.0088
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1246.5991
Zero-point vibrational energy (Hartree): 0.156592
Internal energy at 0 K (Hartree): -422.982263
Internal energy at 298.15 K (Hartree): -422.973037
Enthalpy at 298.15 K (Hartree): -422.972093
Free energy at 298.15 K (Hartree): -423.016347
Heat capacity at 298.15 K (cal/mol K): 33.909
Atomization energy at 0 K (kcal/mol): -1834.1906092391
Atomization energy at 298.15 K (kcal/mol): -1845.288105904
Atomization enthalpy at 298.15 K (kcal/mol): -1855.957013922
Atomization free energy at 298.15 K (kcal/mol): -1706.067704146