Molecule SMILES: COCC(C)CC(C)O
Rotational constants A, B, C (GHz): 3.61647, 0.62269, 0.60901
Dipole moment mu (Debye): 2.3004
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 2000.1452
Zero-point vibrational energy (Hartree): 0.225509
Internal energy at 0 K (Hartree): -426.623314
Internal energy at 298.15 K (Hartree): -426.611381
Enthalpy at 298.15 K (Hartree): -426.610436
Free energy at 298.15 K (Hartree): -426.661404
Heat capacity at 298.15 K (cal/mol K): 42.297
Atomization energy at 0 K (kcal/mol): -2235.4280214561
Atomization energy at 298.15 K (kcal/mol): -2250.158167722
Atomization enthalpy at 298.15 K (kcal/mol): -2264.384424261
Atomization free energy at 298.15 K (kcal/mol): -2069.706032101