Molecule SMILES: c1cc(oc1)CN2CC2
Rotational constants A, B, C (GHz): 3.73382, 1.13426, 1.08747
Dipole moment mu (Debye): 1.5349
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1177.3593
Zero-point vibrational energy (Hartree): 0.149052
Internal energy at 0 K (Hartree): -401.939133
Internal energy at 298.15 K (Hartree): -401.931304
Enthalpy at 298.15 K (Hartree): -401.93036
Free energy at 298.15 K (Hartree): -401.97235
Heat capacity at 298.15 K (cal/mol K): 29.58
Atomization energy at 0 K (kcal/mol): -1795.1978274881
Atomization energy at 298.15 K (kcal/mol): -1806.2834014821
Atomization enthalpy at 298.15 K (kcal/mol): -1816.359313495
Atomization free energy at 298.15 K (kcal/mol): -1673.164269731