Molecule SMILES: OC1CC23COCC12N3
Rotational constants A, B, C (GHz): 2.83583, 1.63829, 1.41782
Dipole moment mu (Debye): 3.9534
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 973.3117
Zero-point vibrational energy (Hartree): 0.149082
Internal energy at 0 K (Hartree): -439.0206
Internal energy at 298.15 K (Hartree): -439.013081
Enthalpy at 298.15 K (Hartree): -439.012137
Free energy at 298.15 K (Hartree): -439.05231
Heat capacity at 298.15 K (cal/mol K): 29.829
Atomization energy at 0 K (kcal/mol): -1709.6432504281
Atomization energy at 298.15 K (kcal/mol): -1720.9227247031
Atomization enthalpy at 298.15 K (kcal/mol): -1730.998636716
Atomization free energy at 298.15 K (kcal/mol): -1586.408012936