Molecule SMILES: c1c(n(cn1)CCO)O
Rotational constants A, B, C (GHz): 3.31464, 1.05801, 0.85469
Dipole moment mu (Debye): 3.5972
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1313.6318
Zero-point vibrational energy (Hartree): 0.13662
Internal energy at 0 K (Hartree): -455.164423
Internal energy at 298.15 K (Hartree): -455.155464
Enthalpy at 298.15 K (Hartree): -455.15452
Free energy at 298.15 K (Hartree): -455.198885
Heat capacity at 298.15 K (cal/mol K): 32.111
Atomization energy at 0 K (kcal/mol): -1651.289305991
Atomization energy at 298.15 K (kcal/mol): -1660.775987053
Atomization enthalpy at 298.15 K (kcal/mol): -1670.258903061
Atomization free energy at 298.15 K (kcal/mol): -1536.1583472341