Molecule SMILES: O=CN1CC11CCC=C1
Rotational constants A, B, C (GHz): 3.84056, 1.098, 0.9937
Dipole moment mu (Debye): 3.9125
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1225.6482
Zero-point vibrational energy (Hartree): 0.147987
Internal energy at 0 K (Hartree): -401.957554
Internal energy at 298.15 K (Hartree): -401.949369
Enthalpy at 298.15 K (Hartree): -401.948425
Free energy at 298.15 K (Hartree): -401.9911
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1806.757170777
Atomization energy at 298.15 K (kcal/mol): -1817.619351567
Atomization enthalpy at 298.15 K (kcal/mol): -1827.69526358
Atomization free energy at 298.15 K (kcal/mol): -1684.930063481