Molecule SMILES: CC12CCC1(O)C(=O)N2
Rotational constants A, B, C (GHz): 2.23754, 1.60757, 1.46038
Dipole moment mu (Debye): 3.2484
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1022.9997
Zero-point vibrational energy (Hartree): 0.146503
Internal energy at 0 K (Hartree): -439.098879
Internal energy at 298.15 K (Hartree): -439.089998
Enthalpy at 298.15 K (Hartree): -439.089053
Free energy at 298.15 K (Hartree): -439.132118
Heat capacity at 298.15 K (cal/mol K): 33.401
Atomization energy at 0 K (kcal/mol): -1758.7640274391
Atomization energy at 298.15 K (kcal/mol): -1769.188834456
Atomization enthalpy at 298.15 K (kcal/mol): -1779.26411896
Atomization free energy at 298.15 K (kcal/mol): -1636.488251208