Molecule SMILES: C1CC2(CC2)OC=NC1
Rotational constants A, B, C (GHz): 2.86176, 1.49576, 1.14662
Dipole moment mu (Debye): 2.1659
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1119.69
Zero-point vibrational energy (Hartree): 0.172403
Internal energy at 0 K (Hartree): -403.143179
Internal energy at 298.15 K (Hartree): -403.1351
Enthalpy at 298.15 K (Hartree): -403.134156
Free energy at 298.15 K (Hartree): -403.176028
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -1922.895908988
Atomization energy at 298.15 K (kcal/mol): -1935.6017112201
Atomization enthalpy at 298.15 K (kcal/mol): -1946.863615243
Atomization free energy at 298.15 K (kcal/mol): -1787.2604661471