Molecule SMILES: c1cc([nH]c1N2CC2)O
Rotational constants A, B, C (GHz): 4.82714, 1.01522, 0.87954
Dipole moment mu (Debye): 0.97
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.1653
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1292.9815
Zero-point vibrational energy (Hartree): 0.136758
Internal energy at 0 K (Hartree): -418.002146
Internal energy at 298.15 K (Hartree): -417.993829
Enthalpy at 298.15 K (Hartree): -417.992885
Free energy at 298.15 K (Hartree): -418.035355
Heat capacity at 298.15 K (cal/mol K): 31.507
Atomization energy at 0 K (kcal/mol): -1686.134880761
Atomization energy at 298.15 K (kcal/mol): -1696.02505011
Atomization enthalpy at 298.15 K (kcal/mol): -1705.507966118
Atomization free energy at 298.15 K (kcal/mol): -1570.4736768991