Molecule SMILES: CN1C(=O)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.19241, 2.10496, 1.18128
Dipole moment mu (Debye): 1.8264
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1013.0805
Zero-point vibrational energy (Hartree): 0.125445
Internal energy at 0 K (Hartree): -437.957874
Internal energy at 298.15 K (Hartree): -437.949946
Enthalpy at 298.15 K (Hartree): -437.949002
Free energy at 298.15 K (Hartree): -437.990985
Heat capacity at 298.15 K (cal/mol K): 28.993
Atomization energy at 0 K (kcal/mol): -1670.624740808
Atomization energy at 298.15 K (kcal/mol): -1679.870458414
Atomization enthalpy at 298.15 K (kcal/mol): -1688.760378417
Atomization free energy at 298.15 K (kcal/mol): -1561.639605197