Molecule SMILES: Cc1c2n(cn1)CCO2
Rotational constants A, B, C (GHz): 3.20524, 1.60971, 1.09839
Dipole moment mu (Debye): 4.4594
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1079.8802
Zero-point vibrational energy (Hartree): 0.138641
Internal energy at 0 K (Hartree): -418.04074
Internal energy at 298.15 K (Hartree): -418.033037
Enthalpy at 298.15 K (Hartree): -418.032093
Free energy at 298.15 K (Hartree): -418.073281
Heat capacity at 298.15 K (cal/mol K): 28.429
Atomization energy at 0 K (kcal/mol): -1710.3529631071
Atomization energy at 298.15 K (kcal/mol): -1720.628422982
Atomization enthalpy at 298.15 K (kcal/mol): -1730.11133899
Atomization free energy at 298.15 K (kcal/mol): -1594.272583233