Molecule SMILES: c1c(cn[nH]1)O
Rotational constants A, B, C (GHz): 9.42952, 3.56336, 2.58609
Dipole moment mu (Debye): 0.8594
Isotropic polarizability alpha (Bohr^3): 43.61
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 460.0724
Zero-point vibrational energy (Hartree): 0.075398
Internal energy at 0 K (Hartree): -301.357437
Internal energy at 298.15 K (Hartree): -301.352423
Enthalpy at 298.15 K (Hartree): -301.351479
Free energy at 298.15 K (Hartree): -301.385553
Heat capacity at 298.15 K (cal/mol K): 18.266
Atomization energy at 0 K (kcal/mol): -993.803573552
Atomization energy at 298.15 K (kcal/mol): -999.544653393
Atomization enthalpy at 298.15 K (kcal/mol): -1004.878479893
Atomization free energy at 298.15 K (kcal/mol): -929.069745112