Molecule SMILES: O=CN1C2CC=CCC12
Rotational constants A, B, C (GHz): 2.40161, 1.65884, 1.49813
Dipole moment mu (Debye): 3.6693
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 987.6498
Zero-point vibrational energy (Hartree): 0.14936
Internal energy at 0 K (Hartree): -401.960935
Internal energy at 298.15 K (Hartree): -401.953231
Enthalpy at 298.15 K (Hartree): -401.952287
Free energy at 298.15 K (Hartree): -401.993237
Heat capacity at 298.15 K (cal/mol K): 29.385
Atomization energy at 0 K (kcal/mol): -1808.878778706
Atomization energy at 298.15 K (kcal/mol): -1820.0427913251
Atomization enthalpy at 298.15 K (kcal/mol): -1830.118703338
Atomization free energy at 298.15 K (kcal/mol): -1686.2710502141