Molecule SMILES: O=C1C=CCC11CN1
Rotational constants A, B, C (GHz): 3.26084, 2.37588, 1.53981
Dipole moment mu (Debye): 2.9631
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 809.1605
Zero-point vibrational energy (Hartree): 0.120692
Internal energy at 0 K (Hartree): -362.674723
Internal energy at 298.15 K (Hartree): -362.668145
Enthalpy at 298.15 K (Hartree): -362.667201
Free energy at 298.15 K (Hartree): -362.70545
Heat capacity at 298.15 K (cal/mol K): 25.248
Atomization energy at 0 K (kcal/mol): -1533.46884366
Atomization energy at 298.15 K (kcal/mol): -1542.673145672
Atomization enthalpy at 298.15 K (kcal/mol): -1550.9706971789
Atomization free energy at 298.15 K (kcal/mol): -1432.37086867