Molecule SMILES: O=CCC12CC1C1CN21
Rotational constants A, B, C (GHz): 3.82533, 1.0698, 0.98481
Dipole moment mu (Debye): 3.2621
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1229.1391
Zero-point vibrational energy (Hartree): 0.146351
Internal energy at 0 K (Hartree): -401.865767
Internal energy at 298.15 K (Hartree): -401.857631
Enthalpy at 298.15 K (Hartree): -401.856687
Free energy at 298.15 K (Hartree): -401.899428
Heat capacity at 298.15 K (cal/mol K): 30.727
Atomization energy at 0 K (kcal/mol): -1749.1600021941
Atomization energy at 298.15 K (kcal/mol): -1760.0529309251
Atomization enthalpy at 298.15 K (kcal/mol): -1770.128842938
Atomization free energy at 298.15 K (kcal/mol): -1627.405058433