Molecule SMILES: O=COC1=NCC2NC12
Rotational constants A, B, C (GHz): 4.79827, 1.00498, 0.8821
Dipole moment mu (Debye): 4.6587
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1257.7078
Zero-point vibrational energy (Hartree): 0.113423
Internal energy at 0 K (Hartree): -453.945564
Internal energy at 298.15 K (Hartree): -453.937937
Enthalpy at 298.15 K (Hartree): -453.936993
Free energy at 298.15 K (Hartree): -453.979141
Heat capacity at 298.15 K (cal/mol K): 27.449
Atomization energy at 0 K (kcal/mol): -1514.295933674
Atomization energy at 298.15 K (kcal/mol): -1522.8413512361
Atomization enthalpy at 298.15 K (kcal/mol): -1531.138275234
Atomization free energy at 298.15 K (kcal/mol): -1411.9805912241