Molecule SMILES: c1cc-2cncoc2c1
Rotational constants A, B, C (GHz): 3.99426, 1.70056, 1.19275
Dipole moment mu (Debye): 0.3848
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1361
Electronic spatial extent r2 (Bohr^2): 948.8755
Zero-point vibrational energy (Hartree): 0.104542
Internal energy at 0 K (Hartree): -399.593172
Internal energy at 298.15 K (Hartree): -399.58714
Enthalpy at 298.15 K (Hartree): -399.586196
Free energy at 298.15 K (Hartree): -399.62341
Heat capacity at 298.15 K (cal/mol K): 24.421
Atomization energy at 0 K (kcal/mol): -1578.789426167
Atomization energy at 298.15 K (kcal/mol): -1587.448422858
Atomization enthalpy at 298.15 K (kcal/mol): -1595.152350851
Atomization free energy at 298.15 K (kcal/mol): -1481.628442643