Molecule SMILES: CC1CN2CC12CCO
Rotational constants A, B, C (GHz): 3.22565, 0.92517, 0.83025
Dipole moment mu (Debye): 2.0011
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1482.9054
Zero-point vibrational energy (Hartree): 0.193723
Internal energy at 0 K (Hartree): -404.301049
Internal energy at 298.15 K (Hartree): -404.291379
Enthalpy at 298.15 K (Hartree): -404.290435
Free energy at 298.15 K (Hartree): -404.335843
Heat capacity at 298.15 K (cal/mol K): 36.085
Atomization energy at 0 K (kcal/mol): -2021.618134904
Atomization energy at 298.15 K (kcal/mol): -2035.1026758051
Atomization enthalpy at 298.15 K (kcal/mol): -2047.550571838
Atomization free energy at 298.15 K (kcal/mol): -1873.832235296