Molecule SMILES: c1c2n(c(=O)o1)CC=C2
Rotational constants A, B, C (GHz): 3.44064, 1.72505, 1.15728
Dipole moment mu (Debye): 5.1576
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 968.9134
Zero-point vibrational energy (Hartree): 0.103625
Internal energy at 0 K (Hartree): -436.74599
Internal energy at 298.15 K (Hartree): -436.739512
Enthalpy at 298.15 K (Hartree): -436.738568
Free energy at 298.15 K (Hartree): -436.776944
Heat capacity at 298.15 K (cal/mol K): 25.195
Atomization energy at 0 K (kcal/mol): -1538.0082437661
Atomization energy at 298.15 K (kcal/mol): -1546.386743934
Atomization enthalpy at 298.15 K (kcal/mol): -1554.090671927
Atomization free energy at 298.15 K (kcal/mol): -1441.040533014