Molecule SMILES: CC1(C=O)N2CC2C1=O
Rotational constants A, B, C (GHz): 2.54247, 1.54232, 1.2875
Dipole moment mu (Debye): 3.8092
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1023.9008
Zero-point vibrational energy (Hartree): 0.121814
Internal energy at 0 K (Hartree): -437.861032
Internal energy at 298.15 K (Hartree): -437.852506
Enthalpy at 298.15 K (Hartree): -437.851562
Free energy at 298.15 K (Hartree): -437.894398
Heat capacity at 298.15 K (cal/mol K): 30.899
Atomization energy at 0 K (kcal/mol): -1609.8555142301
Atomization energy at 298.15 K (kcal/mol): -1618.725981454
Atomization enthalpy at 298.15 K (kcal/mol): -1627.615901457
Atomization free energy at 298.15 K (kcal/mol): -1501.0303934141