Molecule SMILES: CN1C(CC1=O)C1CC1
Rotational constants A, B, C (GHz): 3.33278, 1.07669, 0.86631
Dipole moment mu (Debye): 3.9075
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1355.4231
Zero-point vibrational energy (Hartree): 0.170766
Internal energy at 0 K (Hartree): -403.162458
Internal energy at 298.15 K (Hartree): -403.153264
Enthalpy at 298.15 K (Hartree): -403.15232
Free energy at 298.15 K (Hartree): -403.197049
Heat capacity at 298.15 K (cal/mol K): 33.443
Atomization energy at 0 K (kcal/mol): -1934.993654999
Atomization energy at 298.15 K (kcal/mol): -1946.999784696
Atomization enthalpy at 298.15 K (kcal/mol): -1958.261688719
Atomization free energy at 298.15 K (kcal/mol): -1800.451332836