Molecule SMILES: O=C1C2C3C4OC1C4N23
Rotational constants A, B, C (GHz): 3.1119, 2.15693, 1.66527
Dipole moment mu (Debye): 2.8711
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 794.4328
Zero-point vibrational energy (Hartree): 0.103138
Internal energy at 0 K (Hartree): -436.626608
Internal energy at 298.15 K (Hartree): -436.620948
Enthalpy at 298.15 K (Hartree): -436.620003
Free energy at 298.15 K (Hartree): -436.656567
Heat capacity at 298.15 K (cal/mol K): 23.323
Atomization energy at 0 K (kcal/mol): -1463.094964328
Atomization energy at 298.15 K (kcal/mol): -1471.986766858
Atomization enthalpy at 298.15 K (kcal/mol): -1479.690067342
Atomization free energy at 298.15 K (kcal/mol): -1365.5028821211