Molecule SMILES: O=C1CC2CCCN12
Rotational constants A, B, C (GHz): 3.56004, 2.10577, 1.60778
Dipole moment mu (Debye): 3.6527
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 830.0003
Zero-point vibrational energy (Hartree): 0.14509
Internal energy at 0 K (Hartree): -363.895508
Internal energy at 298.15 K (Hartree): -363.888856
Enthalpy at 298.15 K (Hartree): -363.887912
Free energy at 298.15 K (Hartree): -363.926475
Heat capacity at 298.15 K (cal/mol K): 25.692
Atomization energy at 0 K (kcal/mol): -1671.6707983111
Atomization energy at 298.15 K (kcal/mol): -1682.6057701451
Atomization enthalpy at 298.15 K (kcal/mol): -1692.089313662
Atomization free energy at 298.15 K (kcal/mol): -1557.3524637091