Molecule SMILES: COCC1(CC1)O
Rotational constants A, B, C (GHz): 5.59681, 1.58984, 1.45274
Dipole moment mu (Debye): 1.9112
Isotropic polarizability alpha (Bohr^3): 61.47
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 897.6015
Zero-point vibrational energy (Hartree): 0.146714
Internal energy at 0 K (Hartree): -346.825174
Internal energy at 298.15 K (Hartree): -346.817207
Enthalpy at 298.15 K (Hartree): -346.816262
Free energy at 298.15 K (Hartree): -346.857314
Heat capacity at 298.15 K (cal/mol K): 28.867
Atomization energy at 0 K (kcal/mol): -1543.311949834
Atomization energy at 298.15 K (kcal/mol): -1553.421119824
Atomization enthalpy at 298.15 K (kcal/mol): -1562.904663341
Atomization free energy at 298.15 K (kcal/mol): -1432.223404055