Molecule SMILES: CC1N2CC2COC1=N
Rotational constants A, B, C (GHz): 2.38875, 1.87164, 1.2553
Dipole moment mu (Debye): 2.677
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1037.8106
Zero-point vibrational energy (Hartree): 0.160905
Internal energy at 0 K (Hartree): -419.194646
Internal energy at 298.15 K (Hartree): -419.186666
Enthalpy at 298.15 K (Hartree): -419.185722
Free energy at 298.15 K (Hartree): -419.227026
Heat capacity at 298.15 K (cal/mol K): 31.172
Atomization energy at 0 K (kcal/mol): -1806.587743347
Atomization energy at 298.15 K (kcal/mol): -1818.4664887171
Atomization enthalpy at 298.15 K (kcal/mol): -1829.135396735
Atomization free energy at 298.15 K (kcal/mol): -1677.0353727521