Molecule SMILES: COCC1CC(C)C1
Rotational constants A, B, C (GHz): 5.9648, 0.86989, 0.83079
Dipole moment mu (Debye): 0.8561
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 1480.5712
Zero-point vibrational energy (Hartree): 0.199337
Internal energy at 0 K (Hartree): -350.190118
Internal energy at 298.15 K (Hartree): -350.180764
Enthalpy at 298.15 K (Hartree): -350.17982
Free energy at 298.15 K (Hartree): -350.224608
Heat capacity at 298.15 K (cal/mol K): 33.849
Atomization energy at 0 K (kcal/mol): -2004.460156317
Atomization energy at 298.15 K (kcal/mol): -2018.142990062
Atomization enthalpy at 298.15 K (kcal/mol): -2030.591513604
Atomization free energy at 298.15 K (kcal/mol): -1859.233238411