Molecule SMILES: CCC1(O)C2OC1C2C
Rotational constants A, B, C (GHz): 2.84563, 1.33658, 1.08262
Dipole moment mu (Debye): 1.729
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1212.586
Zero-point vibrational energy (Hartree): 0.180176
Internal energy at 0 K (Hartree): -424.155605
Internal energy at 298.15 K (Hartree): -424.146152
Enthalpy at 298.15 K (Hartree): -424.145208
Free energy at 298.15 K (Hartree): -424.189481
Heat capacity at 298.15 K (cal/mol K): 36.144
Atomization energy at 0 K (kcal/mol): -1942.621654403
Atomization energy at 298.15 K (kcal/mol): -1955.353812013
Atomization enthalpy at 298.15 K (kcal/mol): -1967.2087120411
Atomization free energy at 298.15 K (kcal/mol): -1800.997265666