Molecule SMILES: O=CCC12CC1C(=O)N2
Rotational constants A, B, C (GHz): 4.87962, 0.89209, 0.82801
Dipole moment mu (Debye): 1.2671
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1338.7032
Zero-point vibrational energy (Hartree): 0.123003
Internal energy at 0 K (Hartree): -437.884276
Internal energy at 298.15 K (Hartree): -437.876
Enthalpy at 298.15 K (Hartree): -437.875056
Free energy at 298.15 K (Hartree): -437.918362
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1624.4413334261
Atomization energy at 298.15 K (kcal/mol): -1633.4686779
Atomization enthalpy at 298.15 K (kcal/mol): -1642.358597903
Atomization free energy at 298.15 K (kcal/mol): -1516.0680190901