Molecule SMILES: CC12CCC1(C)C(=O)N2
Rotational constants A, B, C (GHz): 2.1879, 1.5821, 1.46216
Dipole moment mu (Debye): 3.7353
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1064.5814
Zero-point vibrational energy (Hartree): 0.170221
Internal energy at 0 K (Hartree): -403.174161
Internal energy at 298.15 K (Hartree): -403.165158
Enthalpy at 298.15 K (Hartree): -403.164213
Free energy at 298.15 K (Hartree): -403.207304
Heat capacity at 298.15 K (cal/mol K): 34.505
Atomization energy at 0 K (kcal/mol): -1942.3373928261
Atomization energy at 298.15 K (kcal/mol): -1954.4633767421
Atomization enthalpy at 298.15 K (kcal/mol): -1965.724653256
Atomization free energy at 298.15 K (kcal/mol): -1806.8864376311