Molecule SMILES: CCC1COC2CC12O
Rotational constants A, B, C (GHz): 2.45348, 1.36403, 1.04099
Dipole moment mu (Debye): 2.3964
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1232.9781
Zero-point vibrational energy (Hartree): 0.182028
Internal energy at 0 K (Hartree): -424.211711
Internal energy at 298.15 K (Hartree): -424.202656
Enthalpy at 298.15 K (Hartree): -424.201711
Free energy at 298.15 K (Hartree): -424.245273
Heat capacity at 298.15 K (cal/mol K): 34.885
Atomization energy at 0 K (kcal/mol): -1977.8286743571
Atomization energy at 298.15 K (kcal/mol): -1990.810580549
Atomization enthalpy at 298.15 K (kcal/mol): -2002.664853068
Atomization free energy at 298.15 K (kcal/mol): -1836.007247794