Molecule SMILES: O=CC12CC3CCN1C23
Rotational constants A, B, C (GHz): 3.91904, 1.32111, 1.19505
Dipole moment mu (Debye): 3.4257
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1064.8537
Zero-point vibrational energy (Hartree): 0.149356
Internal energy at 0 K (Hartree): -401.928271
Internal energy at 298.15 K (Hartree): -401.921076
Enthalpy at 298.15 K (Hartree): -401.920132
Free energy at 298.15 K (Hartree): -401.959927
Heat capacity at 298.15 K (cal/mol K): 28.401
Atomization energy at 0 K (kcal/mol): -1788.3818247301
Atomization energy at 298.15 K (kcal/mol): -1799.8652394301
Atomization enthalpy at 298.15 K (kcal/mol): -1809.941151443
Atomization free energy at 298.15 K (kcal/mol): -1665.3687254241