Molecule SMILES: CC(C)n1ccnc1O
Rotational constants A, B, C (GHz): 2.61777, 1.34659, 1.10377
Dipole moment mu (Debye): 2.6333
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1182.1336
Zero-point vibrational energy (Hartree): 0.159893
Internal energy at 0 K (Hartree): -419.257797
Internal energy at 298.15 K (Hartree): -419.248782
Enthalpy at 298.15 K (Hartree): -419.247838
Free energy at 298.15 K (Hartree): -419.291956
Heat capacity at 298.15 K (cal/mol K): 33.737
Atomization energy at 0 K (kcal/mol): -1846.215564206
Atomization energy at 298.15 K (kcal/mol): -1857.4448377611
Atomization enthalpy at 298.15 K (kcal/mol): -1868.113745779
Atomization free energy at 298.15 K (kcal/mol): -1717.7795321221