Molecule SMILES: CCn1ccnc1O
Rotational constants A, B, C (GHz): 3.38015, 1.93066, 1.35383
Dipole moment mu (Debye): 2.5439
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 914.726
Zero-point vibrational energy (Hartree): 0.132039
Internal energy at 0 K (Hartree): -379.96701
Internal energy at 298.15 K (Hartree): -379.959351
Enthalpy at 298.15 K (Hartree): -379.958407
Free energy at 298.15 K (Hartree): -379.999509
Heat capacity at 298.15 K (cal/mol K): 28.137
Atomization energy at 0 K (kcal/mol): -1567.934775485
Atomization energy at 298.15 K (kcal/mol): -1577.3486655031
Atomization enthalpy at 298.15 K (kcal/mol): -1586.239213015
Atomization free energy at 298.15 K (kcal/mol): -1460.955158638