Molecule SMILES: Cc1[nH]c(cn1)O
Rotational constants A, B, C (GHz): 6.9795, 2.09462, 1.62747
Dipole moment mu (Debye): 2.6666
Isotropic polarizability alpha (Bohr^3): 56.19
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 727.3056
Zero-point vibrational energy (Hartree): 0.102709
Internal energy at 0 K (Hartree): -340.676441
Internal energy at 298.15 K (Hartree): -340.669701
Enthalpy at 298.15 K (Hartree): -340.668757
Free energy at 298.15 K (Hartree): -340.70692
Heat capacity at 298.15 K (cal/mol K): 24.382
Atomization energy at 0 K (kcal/mol): -1289.790783726
Atomization energy at 298.15 K (kcal/mol): -1297.115068774
Atomization enthalpy at 298.15 K (kcal/mol): -1304.22725578
Atomization free energy at 298.15 K (kcal/mol): -1204.041678876