Molecule SMILES: C1C2C1C13COC1C2N3
Rotational constants A, B, C (GHz): 3.48002, 1.72696, 1.59949
Dipole moment mu (Debye): 3.1156
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 896.5369
Zero-point vibrational energy (Hartree): 0.150887
Internal energy at 0 K (Hartree): -401.825718
Internal energy at 298.15 K (Hartree): -401.819618
Enthalpy at 298.15 K (Hartree): -401.818673
Free energy at 298.15 K (Hartree): -401.855725
Heat capacity at 298.15 K (cal/mol K): 26.804
Atomization energy at 0 K (kcal/mol): -1724.0288942531
Atomization energy at 298.15 K (kcal/mol): -1736.1994313081
Atomization enthalpy at 298.15 K (kcal/mol): -1746.274715812
Atomization free energy at 298.15 K (kcal/mol): -1599.9810326061