Molecule SMILES: CC12CC1C(=O)N1CC21
Rotational constants A, B, C (GHz): 2.767, 1.65716, 1.29823
Dipole moment mu (Debye): 4.3129
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1020.6482
Zero-point vibrational energy (Hartree): 0.148497
Internal energy at 0 K (Hartree): -401.940151
Internal energy at 298.15 K (Hartree): -401.932577
Enthalpy at 298.15 K (Hartree): -401.931633
Free energy at 298.15 K (Hartree): -401.971881
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1795.8366316501
Atomization energy at 298.15 K (kcal/mol): -1807.082220439
Atomization enthalpy at 298.15 K (kcal/mol): -1817.158132452
Atomization free energy at 298.15 K (kcal/mol): -1672.8699680101