Molecule SMILES: Cc1c(c(no1)N)CO
Rotational constants A, B, C (GHz): 2.20726, 1.60207, 0.97732
Dipole moment mu (Debye): 2.9603
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1182.4902
Zero-point vibrational energy (Hartree): 0.136134
Internal energy at 0 K (Hartree): -455.146919
Internal energy at 298.15 K (Hartree): -455.137952
Enthalpy at 298.15 K (Hartree): -455.137008
Free energy at 298.15 K (Hartree): -455.180629
Heat capacity at 298.15 K (cal/mol K): 33.007
Atomization energy at 0 K (kcal/mol): -1640.3053884551
Atomization energy at 298.15 K (kcal/mol): -1649.787049445
Atomization enthalpy at 298.15 K (kcal/mol): -1659.269965453
Atomization free energy at 298.15 K (kcal/mol): -1524.7025429301