Molecule SMILES: CC1OCC2NC1C2=O
Rotational constants A, B, C (GHz): 2.23945, 1.91143, 1.50053
Dipole moment mu (Debye): 2.0775
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 960.9094
Zero-point vibrational energy (Hartree): 0.148982
Internal energy at 0 K (Hartree): -439.07214
Internal energy at 298.15 K (Hartree): -439.064458
Enthalpy at 298.15 K (Hartree): -439.063513
Free energy at 298.15 K (Hartree): -439.104189
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1741.985064288
Atomization energy at 298.15 K (kcal/mol): -1753.1622545961
Atomization enthalpy at 298.15 K (kcal/mol): -1763.2375391
Atomization free energy at 298.15 K (kcal/mol): -1618.9625523471