Molecule SMILES: CC(C)N1CC1CC=O
Rotational constants A, B, C (GHz): 2.40768, 1.10654, 0.83269
Dipole moment mu (Debye): 2.3506
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1440.4433
Zero-point vibrational energy (Hartree): 0.191059
Internal energy at 0 K (Hartree): -404.331393
Internal energy at 298.15 K (Hartree): -404.321013
Enthalpy at 298.15 K (Hartree): -404.320069
Free energy at 298.15 K (Hartree): -404.367512
Heat capacity at 298.15 K (cal/mol K): 37.528
Atomization energy at 0 K (kcal/mol): -2040.659268
Atomization energy at 298.15 K (kcal/mol): -2053.6982775111
Atomization enthalpy at 298.15 K (kcal/mol): -2066.146173544
Atomization free energy at 298.15 K (kcal/mol): -1893.704817817