Molecule SMILES: O=CC1NC11CCC1
Rotational constants A, B, C (GHz): 4.02663, 1.3554, 1.22561
Dipole moment mu (Debye): 3.4489
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1028.3427
Zero-point vibrational energy (Hartree): 0.141883
Internal energy at 0 K (Hartree): -363.834472
Internal energy at 298.15 K (Hartree): -363.826834
Enthalpy at 298.15 K (Hartree): -363.82589
Free energy at 298.15 K (Hartree): -363.866868
Heat capacity at 298.15 K (cal/mol K): 28.275
Atomization energy at 0 K (kcal/mol): -1633.370158987
Atomization energy at 298.15 K (kcal/mol): -1643.6864069471
Atomization enthalpy at 298.15 K (kcal/mol): -1653.169950464
Atomization free energy at 298.15 K (kcal/mol): -1519.948534746