Molecule SMILES: CC12CN3CC(O1)C2C3
Rotational constants A, B, C (GHz): 2.89822, 1.88133, 1.6524
Dipole moment mu (Debye): 1.5124
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 921.6465
Zero-point vibrational energy (Hartree): 0.17436
Internal energy at 0 K (Hartree): -403.138979
Internal energy at 298.15 K (Hartree): -403.132191
Enthalpy at 298.15 K (Hartree): -403.131247
Free energy at 298.15 K (Hartree): -403.169623
Heat capacity at 298.15 K (cal/mol K): 29.006
Atomization energy at 0 K (kcal/mol): -1920.260371188
Atomization energy at 298.15 K (kcal/mol): -1933.776287539
Atomization enthalpy at 298.15 K (kcal/mol): -1945.038191562
Atomization free energy at 298.15 K (kcal/mol): -1783.241271002