Molecule SMILES: N=C1OCC2C1NC2=O
Rotational constants A, B, C (GHz): 3.2666, 1.48834, 1.21004
Dipole moment mu (Debye): 2.1387
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1000.1392
Zero-point vibrational energy (Hartree): 0.115062
Internal energy at 0 K (Hartree): -453.979529
Internal energy at 298.15 K (Hartree): -453.972365
Enthalpy at 298.15 K (Hartree): -453.971421
Free energy at 298.15 K (Hartree): -454.011593
Heat capacity at 298.15 K (cal/mol K): 26.961
Atomization energy at 0 K (kcal/mol): -1535.6092768591
Atomization energy at 298.15 K (kcal/mol): -1544.445231088
Atomization enthalpy at 298.15 K (kcal/mol): -1552.742155086
Atomization free energy at 298.15 K (kcal/mol): -1432.3445132921