Molecule SMILES: CC1(C)CC2N=COC12
Rotational constants A, B, C (GHz): 3.03556, 1.4883, 1.30826
Dipole moment mu (Debye): 1.7162
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1059.1192
Zero-point vibrational energy (Hartree): 0.171702
Internal energy at 0 K (Hartree): -403.161981
Internal energy at 298.15 K (Hartree): -403.153762
Enthalpy at 298.15 K (Hartree): -403.152818
Free energy at 298.15 K (Hartree): -403.194756
Heat capacity at 298.15 K (cal/mol K): 32.078
Atomization energy at 0 K (kcal/mol): -1934.6943332061
Atomization energy at 298.15 K (kcal/mol): -1947.312284178
Atomization enthalpy at 298.15 K (kcal/mol): -1958.574188201
Atomization free energy at 298.15 K (kcal/mol): -1799.012454699