Molecule SMILES: COC12CC1C1CN1C2
Rotational constants A, B, C (GHz): 3.82494, 1.26724, 1.13518
Dipole moment mu (Debye): 1.921
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1142.3486
Zero-point vibrational energy (Hartree): 0.171739
Internal energy at 0 K (Hartree): -403.094126
Internal energy at 298.15 K (Hartree): -403.086101
Enthalpy at 298.15 K (Hartree): -403.085157
Free energy at 298.15 K (Hartree): -403.126485
Heat capacity at 298.15 K (cal/mol K): 31.697
Atomization energy at 0 K (kcal/mol): -1892.1147100111
Atomization energy at 298.15 K (kcal/mol): -1904.8543977291
Atomization enthalpy at 298.15 K (kcal/mol): -1916.116301752
Atomization free energy at 298.15 K (kcal/mol): -1756.1717877601