Molecule SMILES: CC12CC1C(=O)NCC2
Rotational constants A, B, C (GHz): 2.58147, 1.51584, 1.15298
Dipole moment mu (Debye): 4.0732
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1128.2253
Zero-point vibrational energy (Hartree): 0.173221
Internal energy at 0 K (Hartree): -403.194243
Internal energy at 298.15 K (Hartree): -403.185995
Enthalpy at 298.15 K (Hartree): -403.18505
Free energy at 298.15 K (Hartree): -403.226694
Heat capacity at 298.15 K (cal/mol K): 32.627
Atomization energy at 0 K (kcal/mol): -1954.939028564
Atomization energy at 298.15 K (kcal/mol): -1967.5387817751
Atomization enthalpy at 298.15 K (kcal/mol): -1978.800058289
Atomization free energy at 298.15 K (kcal/mol): -1819.0538371411