Molecule SMILES: CC12CN1C1CC1OC2
Rotational constants A, B, C (GHz): 2.86872, 1.69345, 1.33838
Dipole moment mu (Debye): 1.2039
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1022.8652
Zero-point vibrational energy (Hartree): 0.172107
Internal energy at 0 K (Hartree): -403.098105
Internal energy at 298.15 K (Hartree): -403.090423
Enthalpy at 298.15 K (Hartree): -403.089479
Free energy at 298.15 K (Hartree): -403.129654
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1894.611568322
Atomization energy at 298.15 K (kcal/mol): -1907.566491627
Atomization enthalpy at 298.15 K (kcal/mol): -1918.82839565
Atomization free energy at 298.15 K (kcal/mol): -1758.1603637811