Molecule SMILES: CN1CC1C1(C)CCC1
Rotational constants A, B, C (GHz): 2.74351, 1.18429, 1.12045
Dipole moment mu (Debye): 1.3164
Isotropic polarizability alpha (Bohr^3): 88.99
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1272.8588
Zero-point vibrational energy (Hartree): 0.217116
Internal energy at 0 K (Hartree): -368.368873
Internal energy at 298.15 K (Hartree): -368.359296
Enthalpy at 298.15 K (Hartree): -368.358352
Free energy at 298.15 K (Hartree): -368.402762
Heat capacity at 298.15 K (cal/mol K): 37.277
Atomization energy at 0 K (kcal/mol): -2200.511538169
Atomization energy at 298.15 K (kcal/mol): -2215.832170404
Atomization enthalpy at 298.15 K (kcal/mol): -2229.466058447
Atomization free energy at 298.15 K (kcal/mol): -2039.042804816