Molecule SMILES: N=C1OC(=O)CC11CO1
Rotational constants A, B, C (GHz): 3.04459, 1.49057, 1.07921
Dipole moment mu (Debye): 2.4394
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1048.7127
Zero-point vibrational energy (Hartree): 0.100632
Internal energy at 0 K (Hartree): -473.850722
Internal energy at 298.15 K (Hartree): -473.843331
Enthalpy at 298.15 K (Hartree): -473.842387
Free energy at 298.15 K (Hartree): -473.883496
Heat capacity at 298.15 K (cal/mol K): 27.396
Atomization energy at 0 K (kcal/mol): -1467.0526635911
Atomization energy at 298.15 K (kcal/mol): -1474.857620533
Atomization enthalpy at 298.15 K (kcal/mol): -1482.561548526
Atomization free energy at 298.15 K (kcal/mol): -1370.970995547