Molecule SMILES: CC1(COCO1)C1CN1
Rotational constants A, B, C (GHz): 2.45444, 1.53571, 1.29447
Dipole moment mu (Debye): 2.036
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1080.4827
Zero-point vibrational energy (Hartree): 0.171626
Internal energy at 0 K (Hartree): -440.257656
Internal energy at 298.15 K (Hartree): -440.249033
Enthalpy at 298.15 K (Hartree): -440.248089
Free energy at 298.15 K (Hartree): -440.291187
Heat capacity at 298.15 K (cal/mol K): 32.43
Atomization energy at 0 K (kcal/mol): -1858.0554040181
Atomization energy at 298.15 K (kcal/mol): -1870.419213845
Atomization enthalpy at 298.15 K (kcal/mol): -1881.681117868
Atomization free energy at 298.15 K (kcal/mol): -1722.591898643