Molecule SMILES: CC1(CN2CC2)CCO1
Rotational constants A, B, C (GHz): 3.24052, 1.02435, 0.95411
Dipole moment mu (Debye): 1.9071
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1357.302
Zero-point vibrational energy (Hartree): 0.193226
Internal energy at 0 K (Hartree): -404.30013
Internal energy at 298.15 K (Hartree): -404.290702
Enthalpy at 298.15 K (Hartree): -404.289758
Free energy at 298.15 K (Hartree): -404.335066
Heat capacity at 298.15 K (cal/mol K): 35.029
Atomization energy at 0 K (kcal/mol): -2021.0414541331
Atomization energy at 298.15 K (kcal/mol): -2034.6778522121
Atomization enthalpy at 298.15 K (kcal/mol): -2047.125748245
Atomization free energy at 298.15 K (kcal/mol): -1873.344660803