Molecule SMILES: CC1CC2N=C(N)OC12
Rotational constants A, B, C (GHz): 2.90886, 1.47498, 1.21629
Dipole moment mu (Debye): 1.4886
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1088.1566
Zero-point vibrational energy (Hartree): 0.161361
Internal energy at 0 K (Hartree): -419.228387
Internal energy at 298.15 K (Hartree): -419.220285
Enthalpy at 298.15 K (Hartree): -419.219341
Free energy at 298.15 K (Hartree): -419.261226
Heat capacity at 298.15 K (cal/mol K): 31.624
Atomization energy at 0 K (kcal/mol): -1827.760524516
Atomization energy at 298.15 K (kcal/mol): -1839.562713788
Atomization enthalpy at 298.15 K (kcal/mol): -1850.231621806
Atomization free energy at 298.15 K (kcal/mol): -1698.4961805521