Molecule SMILES: OC1CC2C3CN3C2C1
Rotational constants A, B, C (GHz): 2.76364, 1.55647, 1.50446
Dipole moment mu (Debye): 2.1347
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 996.7333
Zero-point vibrational energy (Hartree): 0.173615
Internal energy at 0 K (Hartree): -403.104006
Internal energy at 298.15 K (Hartree): -403.096572
Enthalpy at 298.15 K (Hartree): -403.095628
Free energy at 298.15 K (Hartree): -403.135631
Heat capacity at 298.15 K (cal/mol K): 30.523
Atomization energy at 0 K (kcal/mol): -1898.3144989311
Atomization energy at 298.15 K (kcal/mol): -1911.4250444681
Atomization enthalpy at 298.15 K (kcal/mol): -1922.686948491
Atomization free energy at 298.15 K (kcal/mol): -1761.9109850741