Molecule SMILES: O=CN1CC2=CCCC12
Rotational constants A, B, C (GHz): 4.56048, 1.08736, 0.91729
Dipole moment mu (Debye): 4.0157
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1251.2465
Zero-point vibrational energy (Hartree): 0.149084
Internal energy at 0 K (Hartree): -401.946323
Internal energy at 298.15 K (Hartree): -401.938598
Enthalpy at 298.15 K (Hartree): -401.937654
Free energy at 298.15 K (Hartree): -401.978905
Heat capacity at 298.15 K (cal/mol K): 29.287
Atomization energy at 0 K (kcal/mol): -1799.709617198
Atomization energy at 298.15 K (kcal/mol): -1810.8604521281
Atomization enthalpy at 298.15 K (kcal/mol): -1820.936364141
Atomization free energy at 298.15 K (kcal/mol): -1677.277591226