Molecule SMILES: c1c(onn1)NC=O
Rotational constants A, B, C (GHz): 6.28439, 1.4899, 1.20437
Dipole moment mu (Debye): 6.0318
Isotropic polarizability alpha (Bohr^3): 57.4
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 890.2732
Zero-point vibrational energy (Hartree): 0.071969
Internal energy at 0 K (Hartree): -430.710275
Internal energy at 298.15 K (Hartree): -430.703581
Enthalpy at 298.15 K (Hartree): -430.702637
Free energy at 298.15 K (Hartree): -430.741946
Heat capacity at 298.15 K (cal/mol K): 23.236
Atomization energy at 0 K (kcal/mol): -1122.236468091
Atomization energy at 298.15 K (kcal/mol): -1127.811885556
Atomization enthalpy at 298.15 K (kcal/mol): -1133.737453043
Atomization free energy at 298.15 K (kcal/mol): -1047.600547631