Molecule SMILES: O=C1CNC(C1)C1CN1
Rotational constants A, B, C (GHz): 4.3631, 0.92836, 0.8027
Dipole moment mu (Debye): 1.8288
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1401.1292
Zero-point vibrational energy (Hartree): 0.160682
Internal energy at 0 K (Hartree): -419.192504
Internal energy at 298.15 K (Hartree): -419.184146
Enthalpy at 298.15 K (Hartree): -419.183201
Free energy at 298.15 K (Hartree): -419.226269
Heat capacity at 298.15 K (cal/mol K): 31.358
Atomization energy at 0 K (kcal/mol): -1805.243619069
Atomization energy at 298.15 K (kcal/mol): -1816.8851660371
Atomization enthalpy at 298.15 K (kcal/mol): -1827.553446546
Atomization free energy at 298.15 K (kcal/mol): -1676.5603484391