Molecule SMILES: CC1(C2(CC2)OCO1)C
Rotational constants A, B, C (GHz): 2.11619, 1.80484, 1.40672
Dipole moment mu (Debye): 1.2272
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1058.1401
Zero-point vibrational energy (Hartree): 0.181151
Internal energy at 0 K (Hartree): -424.220275
Internal energy at 298.15 K (Hartree): -424.211275
Enthalpy at 298.15 K (Hartree): -424.210331
Free energy at 298.15 K (Hartree): -424.253612
Heat capacity at 298.15 K (cal/mol K): 34.999
Atomization energy at 0 K (kcal/mol): -1983.2026614331
Atomization energy at 298.15 K (kcal/mol): -1996.21908062
Atomization enthalpy at 298.15 K (kcal/mol): -2008.073980648
Atomization free energy at 298.15 K (kcal/mol): -1841.240045345