Molecule SMILES: c1[nH]nc(n1)CCO
Rotational constants A, B, C (GHz): 7.00549, 1.07662, 0.9868
Dipole moment mu (Debye): 3.1438
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1136.9776
Zero-point vibrational energy (Hartree): 0.12096
Internal energy at 0 K (Hartree): -396.001457
Internal energy at 298.15 K (Hartree): -395.993881
Enthalpy at 298.15 K (Hartree): -395.992936
Free energy at 298.15 K (Hartree): -396.034362
Heat capacity at 298.15 K (cal/mol K): 26.514
Atomization energy at 0 K (kcal/mol): -1440.946406664
Atomization energy at 298.15 K (kcal/mol): -1449.523199676
Atomization enthalpy at 298.15 K (kcal/mol): -1457.820123674
Atomization free energy at 298.15 K (kcal/mol): -1340.5989324381