Molecule SMILES: COC1=NCC2(CC2)N1
Rotational constants A, B, C (GHz): 4.68412, 1.01814, 0.91462
Dipole moment mu (Debye): 1.4928
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1321.7985
Zero-point vibrational energy (Hartree): 0.160178
Internal energy at 0 K (Hartree): -419.205723
Internal energy at 298.15 K (Hartree): -419.197131
Enthalpy at 298.15 K (Hartree): -419.196187
Free energy at 298.15 K (Hartree): -419.239148
Heat capacity at 298.15 K (cal/mol K): 32.254
Atomization energy at 0 K (kcal/mol): -1813.53866054
Atomization energy at 298.15 K (kcal/mol): -1825.0333704021
Atomization enthalpy at 298.15 K (kcal/mol): -1835.70227842
Atomization free energy at 298.15 K (kcal/mol): -1684.6420368501