Molecule SMILES: CCCNc1ccoc1
Rotational constants A, B, C (GHz): 6.03903, 0.679, 0.61846
Dipole moment mu (Debye): 1.8502
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1808.1059
Zero-point vibrational energy (Hartree): 0.171556
Internal energy at 0 K (Hartree): -403.169372
Internal energy at 298.15 K (Hartree): -403.160202
Enthalpy at 298.15 K (Hartree): -403.159258
Free energy at 298.15 K (Hartree): -403.204138
Heat capacity at 298.15 K (cal/mol K): 33.747
Atomization energy at 0 K (kcal/mol): -1939.332252225
Atomization energy at 298.15 K (kcal/mol): -1951.3534421381
Atomization enthalpy at 298.15 K (kcal/mol): -1962.615346161
Atomization free energy at 298.15 K (kcal/mol): -1804.899744137