Molecule SMILES: CCC1C2N1CC2=O
Rotational constants A, B, C (GHz): 4.13992, 1.4209, 1.36678
Dipole moment mu (Debye): 2.5308
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 979.3584
Zero-point vibrational energy (Hartree): 0.141798
Internal energy at 0 K (Hartree): -363.834475
Internal energy at 298.15 K (Hartree): -363.826885
Enthalpy at 298.15 K (Hartree): -363.825941
Free energy at 298.15 K (Hartree): -363.866586
Heat capacity at 298.15 K (cal/mol K): 28.432
Atomization energy at 0 K (kcal/mol): -1633.372041514
Atomization energy at 298.15 K (kcal/mol): -1643.718409906
Atomization enthalpy at 298.15 K (kcal/mol): -1653.201953423
Atomization free energy at 298.15 K (kcal/mol): -1519.771577208