Molecule SMILES: N=C1OC(=O)CC11CN1
Rotational constants A, B, C (GHz): 3.06874, 1.47757, 1.08347
Dipole moment mu (Debye): 1.9057
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1061.5536
Zero-point vibrational energy (Hartree): 0.11391
Internal energy at 0 K (Hartree): -453.97624
Internal energy at 298.15 K (Hartree): -453.968856
Enthalpy at 298.15 K (Hartree): -453.967912
Free energy at 298.15 K (Hartree): -454.008574
Heat capacity at 298.15 K (cal/mol K): 27.917
Atomization energy at 0 K (kcal/mol): -1533.5453997581
Atomization energy at 298.15 K (kcal/mol): -1542.243302007
Atomization enthalpy at 298.15 K (kcal/mol): -1550.540226005
Atomization free energy at 298.15 K (kcal/mol): -1430.450063621