Molecule SMILES: C1C2CC3COCCC123
Rotational constants A, B, C (GHz): 2.93845, 1.62868, 1.21344
Dipole moment mu (Debye): 1.2265
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0969
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1071.8546
Zero-point vibrational energy (Hartree): 0.185839
Internal energy at 0 K (Hartree): -387.06946
Internal energy at 298.15 K (Hartree): -387.062193
Enthalpy at 298.15 K (Hartree): -387.061248
Free energy at 298.15 K (Hartree): -387.100862
Heat capacity at 298.15 K (cal/mol K): 30.253
Atomization energy at 0 K (kcal/mol): -2025.240744361
Atomization energy at 298.15 K (kcal/mol): -2039.3452641541
Atomization enthalpy at 298.15 K (kcal/mol): -2051.199536673
Atomization free energy at 298.15 K (kcal/mol): -1882.3199220301