Molecule SMILES: c1c(nn[nH]1)CCO
Rotational constants A, B, C (GHz): 6.85347, 1.04177, 0.96809
Dipole moment mu (Debye): 3.3191
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1156.8411
Zero-point vibrational energy (Hartree): 0.120443
Internal energy at 0 K (Hartree): -395.97472
Internal energy at 298.15 K (Hartree): -395.967161
Enthalpy at 298.15 K (Hartree): -395.966217
Free energy at 298.15 K (Hartree): -396.007694
Heat capacity at 298.15 K (cal/mol K): 26.685
Atomization energy at 0 K (kcal/mol): -1424.168698531
Atomization energy at 298.15 K (kcal/mol): -1432.756159196
Atomization enthalpy at 298.15 K (kcal/mol): -1441.053710703
Atomization free energy at 298.15 K (kcal/mol): -1323.8645224261