Molecule SMILES: C1C2C3C4COC3C1N24
Rotational constants A, B, C (GHz): 3.65545, 1.95518, 1.71759
Dipole moment mu (Debye): 1.4964
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0948
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 838.2573
Zero-point vibrational energy (Hartree): 0.152303
Internal energy at 0 K (Hartree): -401.90077
Internal energy at 298.15 K (Hartree): -401.895091
Enthalpy at 298.15 K (Hartree): -401.894147
Free energy at 298.15 K (Hartree): -401.930494
Heat capacity at 298.15 K (cal/mol K): 24.823
Atomization energy at 0 K (kcal/mol): -1771.1246997211
Atomization energy at 298.15 K (kcal/mol): -1783.559418065
Atomization enthalpy at 298.15 K (kcal/mol): -1793.635330078
Atomization free energy at 298.15 K (kcal/mol): -1646.8992530271