Molecule SMILES: CC1C2C3OCCN2C13
Rotational constants A, B, C (GHz): 3.88654, 1.39802, 1.20248
Dipole moment mu (Debye): 0.4328
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1089.7977
Zero-point vibrational energy (Hartree): 0.173017
Internal energy at 0 K (Hartree): -403.076528
Internal energy at 298.15 K (Hartree): -403.069157
Enthalpy at 298.15 K (Hartree): -403.068213
Free energy at 298.15 K (Hartree): -403.107951
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1881.0718066291
Atomization energy at 298.15 K (kcal/mol): -1894.2218852331
Atomization enthalpy at 298.15 K (kcal/mol): -1905.483789256
Atomization free energy at 298.15 K (kcal/mol): -1744.541535954