Molecule SMILES: COCC12C3CC1CC23
Rotational constants A, B, C (GHz): 4.07789, 1.0019, 0.97181
Dipole moment mu (Debye): 1.237
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1339.9474
Zero-point vibrational energy (Hartree): 0.182922
Internal energy at 0 K (Hartree): -387.025976
Internal energy at 298.15 K (Hartree): -387.017436
Enthalpy at 298.15 K (Hartree): -387.016492
Free energy at 298.15 K (Hartree): -387.059862
Heat capacity at 298.15 K (cal/mol K): 32.142
Atomization energy at 0 K (kcal/mol): -1997.9541430051
Atomization energy at 298.15 K (kcal/mol): -2011.2598438411
Atomization enthalpy at 298.15 K (kcal/mol): -2023.114743869
Atomization free energy at 298.15 K (kcal/mol): -1856.59205303