Molecule SMILES: O=CC12CCC1C(=O)N2
Rotational constants A, B, C (GHz): 3.20776, 1.3306, 1.09926
Dipole moment mu (Debye): 1.3959
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1085.9696
Zero-point vibrational energy (Hartree): 0.124137
Internal energy at 0 K (Hartree): -437.900847
Internal energy at 298.15 K (Hartree): -437.893008
Enthalpy at 298.15 K (Hartree): -437.892064
Free energy at 298.15 K (Hartree): -437.933515
Heat capacity at 298.15 K (cal/mol K): 29.294
Atomization energy at 0 K (kcal/mol): -1634.8397850651
Atomization energy at 298.15 K (kcal/mol): -1644.1413509721
Atomization enthalpy at 298.15 K (kcal/mol): -1653.031270975
Atomization free energy at 298.15 K (kcal/mol): -1525.576662967