Molecule SMILES: C1C2OC34CC(C3)N1C24
Rotational constants A, B, C (GHz): 2.9344, 2.2695, 1.82042
Dipole moment mu (Debye): 0.8818
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 818.4931
Zero-point vibrational energy (Hartree): 0.149904
Internal energy at 0 K (Hartree): -401.761253
Internal energy at 298.15 K (Hartree): -401.755397
Enthalpy at 298.15 K (Hartree): -401.754453
Free energy at 298.15 K (Hartree): -401.790923
Heat capacity at 298.15 K (cal/mol K): 26.525
Atomization energy at 0 K (kcal/mol): -1683.5765265681
Atomization energy at 298.15 K (kcal/mol): -1695.9001758191
Atomization enthalpy at 298.15 K (kcal/mol): -1705.976087832
Atomization free energy at 298.15 K (kcal/mol): -1559.3171943881