Molecule SMILES: CCOc1cnnnn1
Rotational constants A, B, C (GHz): 5.41493, 0.96417, 0.8269
Dipole moment mu (Debye): 5.3541
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1337.2753
Zero-point vibrational energy (Hartree): 0.111615
Internal energy at 0 K (Hartree): -450.076847
Internal energy at 298.15 K (Hartree): -450.068786
Enthalpy at 298.15 K (Hartree): -450.067842
Free energy at 298.15 K (Hartree): -450.110268
Heat capacity at 298.15 K (cal/mol K): 28.512
Atomization energy at 0 K (kcal/mol): -1435.802087882
Atomization energy at 298.15 K (kcal/mol): -1444.0745390291
Atomization enthalpy at 298.15 K (kcal/mol): -1452.371463027
Atomization free energy at 298.15 K (kcal/mol): -1333.0286638621