Molecule SMILES: CCN1CC11CCC1O
Rotational constants A, B, C (GHz): 2.76181, 1.11966, 1.0172
Dipole moment mu (Debye): 2.7248
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1323.7779
Zero-point vibrational energy (Hartree): 0.193565
Internal energy at 0 K (Hartree): -404.310467
Internal energy at 298.15 K (Hartree): -404.301124
Enthalpy at 298.15 K (Hartree): -404.30018
Free energy at 298.15 K (Hartree): -404.344615
Heat capacity at 298.15 K (cal/mol K): 35.78
Atomization energy at 0 K (kcal/mol): -2027.5280146661
Atomization energy at 298.15 K (kcal/mol): -2041.2177510101
Atomization enthalpy at 298.15 K (kcal/mol): -2053.665647043
Atomization free energy at 298.15 K (kcal/mol): -1879.336744244