Molecule SMILES: O=CC12CC3CC1CN23
Rotational constants A, B, C (GHz): 3.19307, 1.63, 1.4231
Dipole moment mu (Debye): 2.5755
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 958.7505
Zero-point vibrational energy (Hartree): 0.149559
Internal energy at 0 K (Hartree): -401.90208
Internal energy at 298.15 K (Hartree): -401.895115
Enthalpy at 298.15 K (Hartree): -401.894171
Free energy at 298.15 K (Hartree): -401.933808
Heat capacity at 298.15 K (cal/mol K): 27.811
Atomization energy at 0 K (kcal/mol): -1771.9467365111
Atomization energy at 298.15 K (kcal/mol): -1783.5744782811
Atomization enthalpy at 298.15 K (kcal/mol): -1793.650390294
Atomization free energy at 298.15 K (kcal/mol): -1648.9788178531