Molecule SMILES: CC1(CC=O)CN1
Rotational constants A, B, C (GHz): 5.30189, 1.66512, 1.49897
Dipole moment mu (Debye): 3.1736
Isotropic polarizability alpha (Bohr^3): 61.23
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 844.8776
Zero-point vibrational energy (Hartree): 0.135252
Internal energy at 0 K (Hartree): -325.762375
Internal energy at 298.15 K (Hartree): -325.754666
Enthalpy at 298.15 K (Hartree): -325.753721
Free energy at 298.15 K (Hartree): -325.79469
Heat capacity at 298.15 K (cal/mol K): 27.334
Atomization energy at 0 K (kcal/mol): -1491.9766935621
Atomization energy at 298.15 K (kcal/mol): -1501.35920813
Atomization enthalpy at 298.15 K (kcal/mol): -1510.249755642
Atomization free energy at 298.15 K (kcal/mol): -1387.631359497