Molecule SMILES: CC(=O)C1C2CCN12
Rotational constants A, B, C (GHz): 4.26103, 1.65096, 1.4549
Dipole moment mu (Debye): 1.8575
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 915.8624
Zero-point vibrational energy (Hartree): 0.141852
Internal energy at 0 K (Hartree): -363.830823
Internal energy at 298.15 K (Hartree): -363.823213
Enthalpy at 298.15 K (Hartree): -363.822269
Free energy at 298.15 K (Hartree): -363.863201
Heat capacity at 298.15 K (cal/mol K): 28.238
Atomization energy at 0 K (kcal/mol): -1631.0803786461
Atomization energy at 298.15 K (kcal/mol): -1641.414196858
Atomization enthalpy at 298.15 K (kcal/mol): -1650.897740375
Atomization free energy at 298.15 K (kcal/mol): -1517.647459243