Molecule SMILES: O=C1OC23CN4C2C1C34
Rotational constants A, B, C (GHz): 4.78443, 1.61128, 1.40933
Dipole moment mu (Debye): 2.7328
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 868.9832
Zero-point vibrational energy (Hartree): 0.102311
Internal energy at 0 K (Hartree): -436.585304
Internal energy at 298.15 K (Hartree): -436.579552
Enthalpy at 298.15 K (Hartree): -436.578608
Free energy at 298.15 K (Hartree): -436.615274
Heat capacity at 298.15 K (cal/mol K): 23.839
Atomization energy at 0 K (kcal/mol): -1437.1763325921
Atomization energy at 298.15 K (kcal/mol): -1446.010404294
Atomization enthalpy at 298.15 K (kcal/mol): -1453.714332287
Atomization free energy at 298.15 K (kcal/mol): -1339.591152984