Molecule SMILES: CC12CN1CC1COC21
Rotational constants A, B, C (GHz): 2.78784, 1.66738, 1.37825
Dipole moment mu (Debye): 1.2559
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1021.9332
Zero-point vibrational energy (Hartree): 0.172587
Internal energy at 0 K (Hartree): -403.111775
Internal energy at 298.15 K (Hartree): -403.104064
Enthalpy at 298.15 K (Hartree): -403.10312
Free energy at 298.15 K (Hartree): -403.143833
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1903.1896163521
Atomization energy at 298.15 K (kcal/mol): -1916.1263418961
Atomization enthalpy at 298.15 K (kcal/mol): -1927.388245919
Atomization free energy at 298.15 K (kcal/mol): -1767.057813892