Molecule SMILES: CCC12CN1C(=N)OC2
Rotational constants A, B, C (GHz): 3.97662, 1.14575, 1.02093
Dipole moment mu (Debye): 4.2732
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1221.3778
Zero-point vibrational energy (Hartree): 0.160066
Internal energy at 0 K (Hartree): -419.20583
Internal energy at 298.15 K (Hartree): -419.197413
Enthalpy at 298.15 K (Hartree): -419.196469
Free energy at 298.15 K (Hartree): -419.239094
Heat capacity at 298.15 K (cal/mol K): 31.753
Atomization energy at 0 K (kcal/mol): -1813.605804003
Atomization energy at 298.15 K (kcal/mol): -1825.21032794
Atomization enthalpy at 298.15 K (kcal/mol): -1835.879235958
Atomization free energy at 298.15 K (kcal/mol): -1684.6081513641