Molecule SMILES: Cc1c(nn[nH]1)CCO
Rotational constants A, B, C (GHz): 3.0384, 0.99352, 0.79609
Dipole moment mu (Debye): 3.7531
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1419.4564
Zero-point vibrational energy (Hartree): 0.148025
Internal energy at 0 K (Hartree): -435.271091
Internal energy at 298.15 K (Hartree): -435.261778
Enthalpy at 298.15 K (Hartree): -435.260834
Free energy at 298.15 K (Hartree): -435.306549
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1705.9534975081
Atomization energy at 298.15 K (kcal/mol): -1716.106593128
Atomization enthalpy at 298.15 K (kcal/mol): -1726.182505141
Atomization free energy at 298.15 K (kcal/mol): -1584.7099735821