Molecule SMILES: Cc1c(=O)occ(n1)N
Rotational constants A, B, C (GHz): 3.02414, 1.46429, 0.99363
Dipole moment mu (Debye): 3.8716
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1406
Electronic spatial extent r2 (Bohr^2): 1128.4834
Zero-point vibrational energy (Hartree): 0.112406
Internal energy at 0 K (Hartree): -453.996881
Internal energy at 298.15 K (Hartree): -453.988657
Enthalpy at 298.15 K (Hartree): -453.987712
Free energy at 298.15 K (Hartree): -454.029611
Heat capacity at 298.15 K (cal/mol K): 30.68
Atomization energy at 0 K (kcal/mol): -1546.497813027
Atomization energy at 298.15 K (kcal/mol): -1554.668607716
Atomization enthalpy at 298.15 K (kcal/mol): -1562.964904205
Atomization free energy at 298.15 K (kcal/mol): -1443.650970454