Molecule SMILES: OC1C2CN2C2CCC12
Rotational constants A, B, C (GHz): 2.38732, 1.96862, 1.41249
Dipole moment mu (Debye): 1.1103
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 983.9232
Zero-point vibrational energy (Hartree): 0.173477
Internal energy at 0 K (Hartree): -403.106337
Internal energy at 298.15 K (Hartree): -403.098843
Enthalpy at 298.15 K (Hartree): -403.097898
Free energy at 298.15 K (Hartree): -403.138026
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1899.77722241
Atomization energy at 298.15 K (kcal/mol): -1912.850117407
Atomization enthalpy at 298.15 K (kcal/mol): -1924.111393921
Atomization free energy at 298.15 K (kcal/mol): -1763.413869129