Molecule SMILES: OC1CNC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.61554, 1.41699, 1.10981
Dipole moment mu (Debye): 2.5443
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1120.9288
Zero-point vibrational energy (Hartree): 0.149494
Internal energy at 0 K (Hartree): -439.122169
Internal energy at 298.15 K (Hartree): -439.113887
Enthalpy at 298.15 K (Hartree): -439.112943
Free energy at 298.15 K (Hartree): -439.155117
Heat capacity at 298.15 K (cal/mol K): 31.805
Atomization energy at 0 K (kcal/mol): -1773.378712049
Atomization energy at 298.15 K (kcal/mol): -1784.179396957
Atomization enthalpy at 298.15 K (kcal/mol): -1794.25530897
Atomization free energy at 298.15 K (kcal/mol): -1650.9203306991