Molecule SMILES: CCC1(O)CC2(C)OC12
Rotational constants A, B, C (GHz): 3.28246, 1.10836, 1.04469
Dipole moment mu (Debye): 1.7147
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1282.295
Zero-point vibrational energy (Hartree): 0.17956
Internal energy at 0 K (Hartree): -424.199479
Internal energy at 298.15 K (Hartree): -424.189779
Enthalpy at 298.15 K (Hartree): -424.188835
Free energy at 298.15 K (Hartree): -424.23346
Heat capacity at 298.15 K (cal/mol K): 36.989
Atomization energy at 0 K (kcal/mol): -1970.1529842691
Atomization energy at 298.15 K (kcal/mol): -1982.730147156
Atomization enthalpy at 298.15 K (kcal/mol): -1994.585047184
Atomization free energy at 298.15 K (kcal/mol): -1828.594483977