Molecule SMILES: OC1C=CC(=O)N2CC12
Rotational constants A, B, C (GHz): 2.53192, 1.78588, 1.33265
Dipole moment mu (Debye): 3.0522
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 967.3919
Zero-point vibrational energy (Hartree): 0.125519
Internal energy at 0 K (Hartree): -437.883186
Internal energy at 298.15 K (Hartree): -437.875606
Enthalpy at 298.15 K (Hartree): -437.874662
Free energy at 298.15 K (Hartree): -437.915428
Heat capacity at 298.15 K (cal/mol K): 29.004
Atomization energy at 0 K (kcal/mol): -1623.7573486161
Atomization energy at 298.15 K (kcal/mol): -1633.2214393541
Atomization enthalpy at 298.15 K (kcal/mol): -1642.111359357
Atomization free energy at 298.15 K (kcal/mol): -1514.2269076841