Molecule SMILES: CC1COC(=O)C(C)C1
Rotational constants A, B, C (GHz): 2.71184, 1.28551, 0.92064
Dipole moment mu (Debye): 4.378
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1306.2904
Zero-point vibrational energy (Hartree): 0.182808
Internal energy at 0 K (Hartree): -424.284331
Internal energy at 298.15 K (Hartree): -424.275126
Enthalpy at 298.15 K (Hartree): -424.274182
Free energy at 298.15 K (Hartree): -424.318356
Heat capacity at 298.15 K (cal/mol K): 34.508
Atomization energy at 0 K (kcal/mol): -2023.3983779371
Atomization energy at 298.15 K (kcal/mol): -2036.286157779
Atomization enthalpy at 298.15 K (kcal/mol): -2048.141057807
Atomization free energy at 298.15 K (kcal/mol): -1881.867488041