Molecule SMILES: CC1C2CC1OCCO2
Rotational constants A, B, C (GHz): 2.59425, 1.594, 1.31161
Dipole moment mu (Debye): 0.4815
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1074.5148
Zero-point vibrational energy (Hartree): 0.184375
Internal energy at 0 K (Hartree): -424.204175
Internal energy at 298.15 K (Hartree): -424.196309
Enthalpy at 298.15 K (Hartree): -424.195365
Free energy at 298.15 K (Hartree): -424.235937
Heat capacity at 298.15 K (cal/mol K): 32.014
Atomization energy at 0 K (kcal/mol): -1973.0997665331
Atomization energy at 298.15 K (kcal/mol): -1986.8277809261
Atomization enthalpy at 298.15 K (kcal/mol): -1998.682680954
Atomization free energy at 298.15 K (kcal/mol): -1830.14882377