Molecule SMILES: NC(=O)C12CC1OC2=N
Rotational constants A, B, C (GHz): 2.67564, 1.64788, 1.1237
Dipole moment mu (Debye): 1.4036
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1034.0934
Zero-point vibrational energy (Hartree): 0.112927
Internal energy at 0 K (Hartree): -453.953468
Internal energy at 298.15 K (Hartree): -453.945575
Enthalpy at 298.15 K (Hartree): -453.944631
Free energy at 298.15 K (Hartree): -453.986057
Heat capacity at 298.15 K (cal/mol K): 29.832
Atomization energy at 0 K (kcal/mol): -1519.25576481
Atomization energy at 298.15 K (kcal/mol): -1527.634264978
Atomization enthalpy at 298.15 K (kcal/mol): -1535.931188976
Atomization free energy at 298.15 K (kcal/mol): -1416.3204434681