Molecule SMILES: OC1C2CN2C2CC1C2
Rotational constants A, B, C (GHz): 2.38046, 2.05587, 1.49465
Dipole moment mu (Debye): 2.0161
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 954.2325
Zero-point vibrational energy (Hartree): 0.173999
Internal energy at 0 K (Hartree): -403.104796
Internal energy at 298.15 K (Hartree): -403.097646
Enthalpy at 298.15 K (Hartree): -403.096702
Free energy at 298.15 K (Hartree): -403.135852
Heat capacity at 298.15 K (cal/mol K): 30.175
Atomization energy at 0 K (kcal/mol): -1898.810231041
Atomization energy at 298.15 K (kcal/mol): -1912.0989891341
Atomization enthalpy at 298.15 K (kcal/mol): -1923.360893157
Atomization free energy at 298.15 K (kcal/mol): -1762.0496645631