Molecule SMILES: OC12CCC1NCC2=O
Rotational constants A, B, C (GHz): 2.20339, 1.90379, 1.38457
Dipole moment mu (Debye): 1.276
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 990.4999
Zero-point vibrational energy (Hartree): 0.14875
Internal energy at 0 K (Hartree): -439.08675
Internal energy at 298.15 K (Hartree): -439.07888
Enthalpy at 298.15 K (Hartree): -439.077935
Free energy at 298.15 K (Hartree): -439.119139
Heat capacity at 298.15 K (cal/mol K): 30.883
Atomization energy at 0 K (kcal/mol): -1751.152970778
Atomization energy at 298.15 K (kcal/mol): -1762.212189394
Atomization enthalpy at 298.15 K (kcal/mol): -1772.287473898
Atomization free energy at 298.15 K (kcal/mol): -1628.3438118971