Molecule SMILES: CCc1c(oc(n1)N)C
Rotational constants A, B, C (GHz): 2.35464, 1.33772, 0.90445
Dipole moment mu (Debye): 1.7055
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1324.1897
Zero-point vibrational energy (Hartree): 0.159343
Internal energy at 0 K (Hartree): -419.264869
Internal energy at 298.15 K (Hartree): -419.255387
Enthalpy at 298.15 K (Hartree): -419.254443
Free energy at 298.15 K (Hartree): -419.29929
Heat capacity at 298.15 K (cal/mol K): 34.682
Atomization energy at 0 K (kcal/mol): -1850.653307854
Atomization energy at 298.15 K (kcal/mol): -1861.589534706
Atomization enthalpy at 298.15 K (kcal/mol): -1872.258442724
Atomization free energy at 298.15 K (kcal/mol): -1722.381683128