Molecule SMILES: CCN1CC1C1(C)CO1
Rotational constants A, B, C (GHz): 2.98124, 1.00112, 0.9577
Dipole moment mu (Debye): 2.0322
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1386.6026
Zero-point vibrational energy (Hartree): 0.192002
Internal energy at 0 K (Hartree): -404.29636
Internal energy at 298.15 K (Hartree): -404.286486
Enthalpy at 298.15 K (Hartree): -404.285541
Free energy at 298.15 K (Hartree): -404.331538
Heat capacity at 298.15 K (cal/mol K): 36.714
Atomization energy at 0 K (kcal/mol): -2018.675745203
Atomization energy at 298.15 K (kcal/mol): -2032.0322742681
Atomization enthalpy at 298.15 K (kcal/mol): -2044.479542792
Atomization free energy at 298.15 K (kcal/mol): -1871.1308090511