Molecule SMILES: OC1CC23OCC2NC13
Rotational constants A, B, C (GHz): 3.42719, 1.52018, 1.25705
Dipole moment mu (Debye): 0.4525
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1012.9621
Zero-point vibrational energy (Hartree): 0.148179
Internal energy at 0 K (Hartree): -439.002504
Internal energy at 298.15 K (Hartree): -438.994908
Enthalpy at 298.15 K (Hartree): -438.993964
Free energy at 298.15 K (Hartree): -439.034591
Heat capacity at 298.15 K (cal/mol K): 30.038
Atomization energy at 0 K (kcal/mol): -1698.2878475641
Atomization energy at 298.15 K (kcal/mol): -1709.519003646
Atomization enthalpy at 298.15 K (kcal/mol): -1719.594915659
Atomization free energy at 298.15 K (kcal/mol): -1575.289180965