Molecule SMILES: CC12CN3CC1OC2C3
Rotational constants A, B, C (GHz): 2.56636, 1.98332, 1.7476
Dipole moment mu (Debye): 1.5858
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 912.5679
Zero-point vibrational energy (Hartree): 0.174453
Internal energy at 0 K (Hartree): -403.134934
Internal energy at 298.15 K (Hartree): -403.128142
Enthalpy at 298.15 K (Hartree): -403.127198
Free energy at 298.15 K (Hartree): -403.165561
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1917.722097283
Atomization energy at 298.15 K (kcal/mol): -1931.2355035981
Atomization enthalpy at 298.15 K (kcal/mol): -1942.497407621
Atomization free energy at 298.15 K (kcal/mol): -1780.6923294441