Molecule SMILES: CCc1nc(c(o1)C)O
Rotational constants A, B, C (GHz): 3.08269, 1.13161, 0.88051
Dipole moment mu (Debye): 0.9311
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1346.6974
Zero-point vibrational energy (Hartree): 0.14679
Internal energy at 0 K (Hartree): -439.140457
Internal energy at 298.15 K (Hartree): -439.13107
Enthalpy at 298.15 K (Hartree): -439.130125
Free energy at 298.15 K (Hartree): -439.175307
Heat capacity at 298.15 K (cal/mol K): 33.535
Atomization energy at 0 K (kcal/mol): -1784.8545966411
Atomization energy at 298.15 K (kcal/mol): -1794.9618841041
Atomization enthalpy at 298.15 K (kcal/mol): -1805.037168608
Atomization free energy at 298.15 K (kcal/mol): -1663.589737409