Molecule SMILES: CC1CN2C3C4OC13C24
Rotational constants A, B, C (GHz): 3.07032, 1.91028, 1.45202
Dipole moment mu (Debye): 1.2882
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 927.5445
Zero-point vibrational energy (Hartree): 0.148245
Internal energy at 0 K (Hartree): -401.809072
Internal energy at 298.15 K (Hartree): -401.802275
Enthalpy at 298.15 K (Hartree): -401.801331
Free energy at 298.15 K (Hartree): -401.839897
Heat capacity at 298.15 K (cal/mol K): 28.251
Atomization energy at 0 K (kcal/mol): -1713.5833794391
Atomization energy at 298.15 K (kcal/mol): -1725.3165427211
Atomization enthalpy at 298.15 K (kcal/mol): -1735.392454734
Atomization free energy at 298.15 K (kcal/mol): -1590.048820154