Molecule SMILES: OC1C2NC2C1OC=O
Rotational constants A, B, C (GHz): 3.41619, 1.19495, 1.04592
Dipole moment mu (Debye): 5.8465
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1137.818
Zero-point vibrational energy (Hartree): 0.124025
Internal energy at 0 K (Hartree): -474.986096
Internal energy at 298.15 K (Hartree): -474.97808
Enthalpy at 298.15 K (Hartree): -474.977135
Free energy at 298.15 K (Hartree): -475.019261
Heat capacity at 298.15 K (cal/mol K): 29.499
Atomization energy at 0 K (kcal/mol): -1551.658447043
Atomization energy at 298.15 K (kcal/mol): -1560.848316348
Atomization enthalpy at 298.15 K (kcal/mol): -1569.737608842
Atomization free energy at 298.15 K (kcal/mol): -1442.451173246