Molecule SMILES: CC12CN3CC1OCC23
Rotational constants A, B, C (GHz): 2.33877, 2.20291, 1.67137
Dipole moment mu (Debye): 1.3824
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 918.634
Zero-point vibrational energy (Hartree): 0.1743
Internal energy at 0 K (Hartree): -403.117861
Internal energy at 298.15 K (Hartree): -403.110926
Enthalpy at 298.15 K (Hartree): -403.109981
Free energy at 298.15 K (Hartree): -403.14868
Heat capacity at 298.15 K (cal/mol K): 29.165
Atomization energy at 0 K (kcal/mol): -1907.008636126
Atomization energy at 298.15 K (kcal/mol): -1920.4323086541
Atomization enthalpy at 298.15 K (kcal/mol): -1931.693585168
Atomization free energy at 298.15 K (kcal/mol): -1770.0993500151