Molecule SMILES: OC1C2NC2C1NC=O
Rotational constants A, B, C (GHz): 3.18895, 1.15819, 1.02094
Dipole moment mu (Debye): 5.0143
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1184.2193
Zero-point vibrational energy (Hartree): 0.136973
Internal energy at 0 K (Hartree): -455.117504
Internal energy at 298.15 K (Hartree): -455.109255
Enthalpy at 298.15 K (Hartree): -455.10831
Free energy at 298.15 K (Hartree): -455.151387
Heat capacity at 298.15 K (cal/mol K): 30.625
Atomization energy at 0 K (kcal/mol): -1621.84721122
Atomization energy at 298.15 K (kcal/mol): -1631.7794236721
Atomization enthalpy at 298.15 K (kcal/mol): -1641.261712171
Atomization free energy at 298.15 K (kcal/mol): -1506.3529247521