Molecule SMILES: CCc1c(onc1O)N
Rotational constants A, B, C (GHz): 2.01613, 1.6967, 0.98372
Dipole moment mu (Debye): 2.7173
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1187.6505
Zero-point vibrational energy (Hartree): 0.135853
Internal energy at 0 K (Hartree): -455.152237
Internal energy at 298.15 K (Hartree): -455.143184
Enthalpy at 298.15 K (Hartree): -455.14224
Free energy at 298.15 K (Hartree): -455.186383
Heat capacity at 298.15 K (cal/mol K): 33.299
Atomization energy at 0 K (kcal/mol): -1643.6424813171
Atomization energy at 298.15 K (kcal/mol): -1653.0701765331
Atomization enthalpy at 298.15 K (kcal/mol): -1662.5530925411
Atomization free energy at 298.15 K (kcal/mol): -1528.313229716