Molecule SMILES: CC12CN1CC21COC1
Rotational constants A, B, C (GHz): 2.88186, 1.42219, 1.24132
Dipole moment mu (Debye): 0.9462
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1094.6242
Zero-point vibrational energy (Hartree): 0.170857
Internal energy at 0 K (Hartree): -403.080679
Internal energy at 298.15 K (Hartree): -403.072313
Enthalpy at 298.15 K (Hartree): -403.071369
Free energy at 298.15 K (Hartree): -403.113778
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1883.676596488
Atomization energy at 298.15 K (kcal/mol): -1896.2023036371
Atomization enthalpy at 298.15 K (kcal/mol): -1907.46420766
Atomization free energy at 298.15 K (kcal/mol): -1748.1980308971