Molecule SMILES: Cc1c(c(on1)CO)N
Rotational constants A, B, C (GHz): 2.999, 1.27986, 0.93429
Dipole moment mu (Debye): 2.9489
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1230.3903
Zero-point vibrational energy (Hartree): 0.13585
Internal energy at 0 K (Hartree): -455.137117
Internal energy at 298.15 K (Hartree): -455.128019
Enthalpy at 298.15 K (Hartree): -455.127075
Free energy at 298.15 K (Hartree): -455.171014
Heat capacity at 298.15 K (cal/mol K): 33.148
Atomization energy at 0 K (kcal/mol): -1634.154545237
Atomization energy at 298.15 K (kcal/mol): -1643.554002548
Atomization enthalpy at 298.15 K (kcal/mol): -1653.036918556
Atomization free energy at 298.15 K (kcal/mol): -1518.669043895