Molecule SMILES: CCC12CN1CC1OC21
Rotational constants A, B, C (GHz): 2.74475, 1.4637, 1.34393
Dipole moment mu (Debye): 1.1885
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1075.4148
Zero-point vibrational energy (Hartree): 0.171572
Internal energy at 0 K (Hartree): -403.112032
Internal energy at 298.15 K (Hartree): -403.104001
Enthalpy at 298.15 K (Hartree): -403.103057
Free energy at 298.15 K (Hartree): -403.144549
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -1903.350886165
Atomization energy at 298.15 K (kcal/mol): -1916.086808829
Atomization enthalpy at 298.15 K (kcal/mol): -1927.348712852
Atomization free energy at 298.15 K (kcal/mol): -1767.507110336