Molecule SMILES: O=C1OC2C3C4C2C1N34
Rotational constants A, B, C (GHz): 3.98964, 1.80511, 1.59455
Dipole moment mu (Debye): 4.7908
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 816.3321
Zero-point vibrational energy (Hartree): 0.103758
Internal energy at 0 K (Hartree): -436.6519
Internal energy at 298.15 K (Hartree): -436.646359
Enthalpy at 298.15 K (Hartree): -436.645414
Free energy at 298.15 K (Hartree): -436.68176
Heat capacity at 298.15 K (cal/mol K): 22.944
Atomization energy at 0 K (kcal/mol): -1478.9659219561
Atomization energy at 298.15 K (kcal/mol): -1487.9323980571
Atomization enthalpy at 298.15 K (kcal/mol): -1495.635698541
Atomization free energy at 298.15 K (kcal/mol): -1381.311716358