Molecule SMILES: CC(C)C1(O)CCC1C
Rotational constants A, B, C (GHz): 2.21524, 1.33914, 1.12998
Dipole moment mu (Debye): 1.2342
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1283.0475
Zero-point vibrational energy (Hartree): 0.22692
Internal energy at 0 K (Hartree): -389.492143
Internal energy at 298.15 K (Hartree): -389.481523
Enthalpy at 298.15 K (Hartree): -389.480579
Free energy at 298.15 K (Hartree): -389.526711
Heat capacity at 298.15 K (cal/mol K): 41.098
Atomization energy at 0 K (kcal/mol): -2289.79289118
Atomization energy at 298.15 K (kcal/mol): -2305.347584272
Atomization enthalpy at 298.15 K (kcal/mol): -2319.57446832
Atomization free energy at 298.15 K (kcal/mol): -2122.116838799