Molecule SMILES: CC1CCN2CC2C1O
Rotational constants A, B, C (GHz): 2.5252, 1.5828, 1.16364
Dipole moment mu (Debye): 2.1541
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1137.7105
Zero-point vibrational energy (Hartree): 0.1959
Internal energy at 0 K (Hartree): -404.329321
Internal energy at 298.15 K (Hartree): -404.320744
Enthalpy at 298.15 K (Hartree): -404.3198
Free energy at 298.15 K (Hartree): -404.361991
Heat capacity at 298.15 K (cal/mol K): 34.383
Atomization energy at 0 K (kcal/mol): -2039.359069352
Atomization energy at 298.15 K (kcal/mol): -2053.5294775901
Atomization enthalpy at 298.15 K (kcal/mol): -2065.977373623
Atomization free energy at 298.15 K (kcal/mol): -1890.240340628