Molecule SMILES: O=C1C2CC2C2CCN12
Rotational constants A, B, C (GHz): 2.44186, 2.07296, 1.35033
Dipole moment mu (Debye): 4.0629
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 966.3801
Zero-point vibrational energy (Hartree): 0.150767
Internal energy at 0 K (Hartree): -401.956296
Internal energy at 298.15 K (Hartree): -401.949345
Enthalpy at 298.15 K (Hartree): -401.9484
Free energy at 298.15 K (Hartree): -401.987621
Heat capacity at 298.15 K (cal/mol K): 27.878
Atomization energy at 0 K (kcal/mol): -1805.9677644551
Atomization energy at 298.15 K (kcal/mol): -1817.604291351
Atomization enthalpy at 298.15 K (kcal/mol): -1827.679575855
Atomization free energy at 298.15 K (kcal/mol): -1682.7469596701