Molecule SMILES: Cc1cnn(c1)CCO
Rotational constants A, B, C (GHz): 5.13937, 0.77185, 0.71779
Dipole moment mu (Debye): 1.0383
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1602.4745
Zero-point vibrational energy (Hartree): 0.159882
Internal energy at 0 K (Hartree): -419.226528
Internal energy at 298.15 K (Hartree): -419.217061
Enthalpy at 298.15 K (Hartree): -419.216117
Free energy at 298.15 K (Hartree): -419.262258
Heat capacity at 298.15 K (cal/mol K): 33.254
Atomization energy at 0 K (kcal/mol): -1826.593985285
Atomization energy at 298.15 K (kcal/mol): -1837.5396247721
Atomization enthalpy at 298.15 K (kcal/mol): -1848.20853279
Atomization free energy at 298.15 K (kcal/mol): -1699.14376984