Molecule SMILES: CCC1OC2C1C2(C)O
Rotational constants A, B, C (GHz): 4.09451, 0.94969, 0.90291
Dipole moment mu (Debye): 0.4078
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1398.9864
Zero-point vibrational energy (Hartree): 0.18019
Internal energy at 0 K (Hartree): -424.186079
Internal energy at 298.15 K (Hartree): -424.176547
Enthalpy at 298.15 K (Hartree): -424.175603
Free energy at 298.15 K (Hartree): -424.219993
Heat capacity at 298.15 K (cal/mol K): 36.308
Atomization energy at 0 K (kcal/mol): -1961.7443636691
Atomization energy at 298.15 K (kcal/mol): -1974.4269480681
Atomization enthalpy at 298.15 K (kcal/mol): -1986.281848096
Atomization free energy at 298.15 K (kcal/mol): -1820.143820274