Molecule SMILES: O=C1CNC2CCC2=C1
Rotational constants A, B, C (GHz): 3.51561, 1.34995, 1.02714
Dipole moment mu (Debye): 4.2361
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1142.9822
Zero-point vibrational energy (Hartree): 0.149882
Internal energy at 0 K (Hartree): -401.95548
Internal energy at 298.15 K (Hartree): -401.948058
Enthalpy at 298.15 K (Hartree): -401.947113
Free energy at 298.15 K (Hartree): -401.987379
Heat capacity at 298.15 K (cal/mol K): 29.326
Atomization energy at 0 K (kcal/mol): -1805.455717111
Atomization energy at 298.15 K (kcal/mol): -1816.7966872681
Atomization enthalpy at 298.15 K (kcal/mol): -1826.871971772
Atomization free energy at 298.15 K (kcal/mol): -1682.595102492