Molecule SMILES: OCC1C2NC1C2=O
Rotational constants A, B, C (GHz): 5.30587, 1.29981, 1.24096
Dipole moment mu (Debye): 1.5954
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 973.6521
Zero-point vibrational energy (Hartree): 0.119275
Internal energy at 0 K (Hartree): -399.728159
Internal energy at 298.15 K (Hartree): -399.720947
Enthalpy at 298.15 K (Hartree): -399.720003
Free energy at 298.15 K (Hartree): -399.759921
Heat capacity at 298.15 K (cal/mol K): 26.647
Atomization energy at 0 K (kcal/mol): -1430.324561821
Atomization energy at 298.15 K (kcal/mol): -1439.130395618
Atomization enthalpy at 298.15 K (kcal/mol): -1447.427947125
Atomization free energy at 298.15 K (kcal/mol): -1329.620034974