Molecule SMILES: CC(C)n1c(ccn1)O
Rotational constants A, B, C (GHz): 2.5418, 1.39756, 1.12272
Dipole moment mu (Debye): 2.5419
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1170.4899
Zero-point vibrational energy (Hartree): 0.15943
Internal energy at 0 K (Hartree): -419.235652
Internal energy at 298.15 K (Hartree): -419.226451
Enthalpy at 298.15 K (Hartree): -419.225507
Free energy at 298.15 K (Hartree): -419.269948
Heat capacity at 298.15 K (cal/mol K): 34.019
Atomization energy at 0 K (kcal/mol): -1832.319377401
Atomization energy at 298.15 K (kcal/mol): -1843.431934282
Atomization enthalpy at 298.15 K (kcal/mol): -1854.1008423
Atomization free energy at 298.15 K (kcal/mol): -1703.9693140501