Molecule SMILES: N=COC12CN(C1)CC2
Rotational constants A, B, C (GHz): 4.22557, 1.06196, 1.01573
Dipole moment mu (Debye): 2.7239
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1227.1499
Zero-point vibrational energy (Hartree): 0.16126
Internal energy at 0 K (Hartree): -419.165538
Internal energy at 298.15 K (Hartree): -419.157701
Enthalpy at 298.15 K (Hartree): -419.156757
Free energy at 298.15 K (Hartree): -419.198582
Heat capacity at 298.15 K (cal/mol K): 30.143
Atomization energy at 0 K (kcal/mol): -1788.3222113751
Atomization energy at 298.15 K (kcal/mol): -1800.290690532
Atomization enthalpy at 298.15 K (kcal/mol): -1810.95959855
Atomization free energy at 298.15 K (kcal/mol): -1659.186506756