Molecule SMILES: CC(=O)N1C2CC2C1=O
Rotational constants A, B, C (GHz): 2.62288, 1.61615, 1.08676
Dipole moment mu (Debye): 2.2788
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1084.6551
Zero-point vibrational energy (Hartree): 0.123235
Internal energy at 0 K (Hartree): -437.91427
Internal energy at 298.15 K (Hartree): -437.905903
Enthalpy at 298.15 K (Hartree): -437.904959
Free energy at 298.15 K (Hartree): -437.948089
Heat capacity at 298.15 K (cal/mol K): 30.044
Atomization energy at 0 K (kcal/mol): -1643.262838372
Atomization energy at 298.15 K (kcal/mol): -1652.2330795271
Atomization enthalpy at 298.15 K (kcal/mol): -1661.12299953
Atomization free energy at 298.15 K (kcal/mol): -1534.721979133