Molecule SMILES: O=C1OC2C3C2N2C3C12
Rotational constants A, B, C (GHz): 3.57143, 1.91507, 1.50413
Dipole moment mu (Debye): 4.3953
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 835.2801
Zero-point vibrational energy (Hartree): 0.103197
Internal energy at 0 K (Hartree): -436.639642
Internal energy at 298.15 K (Hartree): -436.633865
Enthalpy at 298.15 K (Hartree): -436.632921
Free energy at 298.15 K (Hartree): -436.669721
Heat capacity at 298.15 K (cal/mol K): 23.793
Atomization energy at 0 K (kcal/mol): -1471.2739166341
Atomization energy at 298.15 K (kcal/mol): -1480.092300611
Atomization enthalpy at 298.15 K (kcal/mol): -1487.796228604
Atomization free energy at 298.15 K (kcal/mol): -1373.757135507