Molecule SMILES: O=C1C2CC3CCN1C23
Rotational constants A, B, C (GHz): 2.59475, 2.06436, 1.5417
Dipole moment mu (Debye): 3.7826
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 909.4377
Zero-point vibrational energy (Hartree): 0.1515
Internal energy at 0 K (Hartree): -401.961055
Internal energy at 298.15 K (Hartree): -401.954394
Enthalpy at 298.15 K (Hartree): -401.95345
Free energy at 298.15 K (Hartree): -401.992187
Heat capacity at 298.15 K (cal/mol K): 26.858
Atomization energy at 0 K (kcal/mol): -1808.9540797861
Atomization energy at 298.15 K (kcal/mol): -1820.772584292
Atomization enthalpy at 298.15 K (kcal/mol): -1830.848496305
Atomization free energy at 298.15 K (kcal/mol): -1685.612165764