Molecule SMILES: Cc1c(c(n[nH]1)OC)O
Rotational constants A, B, C (GHz): 3.29226, 1.24365, 0.91301
Dipole moment mu (Debye): 0.8421
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1257.8993
Zero-point vibrational energy (Hartree): 0.135006
Internal energy at 0 K (Hartree): -455.157426
Internal energy at 298.15 K (Hartree): -455.147575
Enthalpy at 298.15 K (Hartree): -455.14663
Free energy at 298.15 K (Hartree): -455.192659
Heat capacity at 298.15 K (cal/mol K): 33.973
Atomization energy at 0 K (kcal/mol): -1646.898625518
Atomization energy at 298.15 K (kcal/mol): -1655.825568552
Atomization enthalpy at 298.15 K (kcal/mol): -1665.307857051
Atomization free energy at 298.15 K (kcal/mol): -1532.2514762