Molecule SMILES: CCC1N2CC2C1=O
Rotational constants A, B, C (GHz): 3.29983, 1.74695, 1.29258
Dipole moment mu (Debye): 2.1524
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 969.0649
Zero-point vibrational energy (Hartree): 0.141798
Internal energy at 0 K (Hartree): -363.836305
Internal energy at 298.15 K (Hartree): -363.828625
Enthalpy at 298.15 K (Hartree): -363.827681
Free energy at 298.15 K (Hartree): -363.868536
Heat capacity at 298.15 K (cal/mol K): 28.449
Atomization energy at 0 K (kcal/mol): -1634.520382984
Atomization energy at 298.15 K (kcal/mol): -1644.810275566
Atomization enthalpy at 298.15 K (kcal/mol): -1654.293819083
Atomization free energy at 298.15 K (kcal/mol): -1520.995219758