Molecule SMILES: OC1(CC1)C1NCC1=O
Rotational constants A, B, C (GHz): 2.84003, 1.30097, 1.1151
Dipole moment mu (Debye): 3.692
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1148.4276
Zero-point vibrational energy (Hartree): 0.14658
Internal energy at 0 K (Hartree): -439.057545
Internal energy at 298.15 K (Hartree): -439.049019
Enthalpy at 298.15 K (Hartree): -439.048075
Free energy at 298.15 K (Hartree): -439.091042
Heat capacity at 298.15 K (cal/mol K): 32.451
Atomization energy at 0 K (kcal/mol): -1732.826570433
Atomization energy at 298.15 K (kcal/mol): -1743.4741431451
Atomization enthalpy at 298.15 K (kcal/mol): -1753.550055158
Atomization free energy at 298.15 K (kcal/mol): -1610.7126915241