Molecule SMILES: CCOC1C2C3C1CN23
Rotational constants A, B, C (GHz): 5.0559, 0.9512, 0.90073
Dipole moment mu (Debye): 2.2391
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1367.2856
Zero-point vibrational energy (Hartree): 0.171064
Internal energy at 0 K (Hartree): -403.066389
Internal energy at 298.15 K (Hartree): -403.058161
Enthalpy at 298.15 K (Hartree): -403.057217
Free energy at 298.15 K (Hartree): -403.099891
Heat capacity at 298.15 K (cal/mol K): 31.204
Atomization energy at 0 K (kcal/mol): -1874.7094928781
Atomization energy at 298.15 K (kcal/mol): -1887.321796269
Atomization enthalpy at 298.15 K (kcal/mol): -1898.583700292
Atomization free energy at 298.15 K (kcal/mol): -1739.483813414