Molecule SMILES: c1c([nH]nn1)CCO
Rotational constants A, B, C (GHz): 6.98328, 1.03425, 0.9646
Dipole moment mu (Debye): 4.5081
Isotropic polarizability alpha (Bohr^3): 62.85
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1158.3738
Zero-point vibrational energy (Hartree): 0.120332
Internal energy at 0 K (Hartree): -395.973372
Internal energy at 298.15 K (Hartree): -395.965728
Enthalpy at 298.15 K (Hartree): -395.964784
Free energy at 298.15 K (Hartree): -396.006485
Heat capacity at 298.15 K (cal/mol K): 26.655
Atomization energy at 0 K (kcal/mol): -1423.322816399
Atomization energy at 298.15 K (kcal/mol): -1431.856938799
Atomization enthalpy at 298.15 K (kcal/mol): -1440.154490306
Atomization free energy at 298.15 K (kcal/mol): -1323.1058640451