Molecule SMILES: O=C1OC2C3C4C1C2N34
Rotational constants A, B, C (GHz): 4.03512, 1.77458, 1.55996
Dipole moment mu (Debye): 2.5109
Isotropic polarizability alpha (Bohr^3): 62.16
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 823.463
Zero-point vibrational energy (Hartree): 0.104116
Internal energy at 0 K (Hartree): -436.659974
Internal energy at 298.15 K (Hartree): -436.654463
Enthalpy at 298.15 K (Hartree): -436.653518
Free energy at 298.15 K (Hartree): -436.689839
Heat capacity at 298.15 K (cal/mol K): 22.767
Atomization energy at 0 K (kcal/mol): -1484.032429622
Atomization energy at 298.15 K (kcal/mol): -1493.0177309931
Atomization enthalpy at 298.15 K (kcal/mol): -1500.721031477
Atomization free energy at 298.15 K (kcal/mol): -1386.381361569