Molecule SMILES: c1cc(oc1)N2CC2
Rotational constants A, B, C (GHz): 6.0519, 1.55012, 1.36537
Dipole moment mu (Debye): 0.8894
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 900.2022
Zero-point vibrational energy (Hartree): 0.120237
Internal energy at 0 K (Hartree): -362.654322
Internal energy at 298.15 K (Hartree): -362.647717
Enthalpy at 298.15 K (Hartree): -362.646773
Free energy at 298.15 K (Hartree): -362.68574
Heat capacity at 298.15 K (cal/mol K): 24.959
Atomization energy at 0 K (kcal/mol): -1520.667032551
Atomization energy at 298.15 K (kcal/mol): -1529.85439182
Atomization enthalpy at 298.15 K (kcal/mol): -1538.151943327
Atomization free energy at 298.15 K (kcal/mol): -1420.00266628