Molecule SMILES: CCOC1CC2CC2O1
Rotational constants A, B, C (GHz): 3.40698, 1.04954, 1.02035
Dipole moment mu (Debye): 0.4986
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1312.3168
Zero-point vibrational energy (Hartree): 0.182909
Internal energy at 0 K (Hartree): -424.220003
Internal energy at 298.15 K (Hartree): -424.211319
Enthalpy at 298.15 K (Hartree): -424.210375
Free energy at 298.15 K (Hartree): -424.253883
Heat capacity at 298.15 K (cal/mol K): 33.009
Atomization energy at 0 K (kcal/mol): -1983.0319789851
Atomization energy at 298.15 K (kcal/mol): -1996.246691016
Atomization enthalpy at 298.15 K (kcal/mol): -2008.101591044
Atomization free energy at 298.15 K (kcal/mol): -1841.4101002841