Molecule SMILES: CN1C2C3CC1C(=O)C23
Rotational constants A, B, C (GHz): 2.9391, 1.68173, 1.51367
Dipole moment mu (Debye): 3.6985
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 950.0687
Zero-point vibrational energy (Hartree): 0.149924
Internal energy at 0 K (Hartree): -401.951153
Internal energy at 298.15 K (Hartree): -401.944156
Enthalpy at 298.15 K (Hartree): -401.943212
Free energy at 298.15 K (Hartree): -401.982275
Heat capacity at 298.15 K (cal/mol K): 28.517
Atomization energy at 0 K (kcal/mol): -1802.740485668
Atomization energy at 298.15 K (kcal/mol): -1814.3481471501
Atomization enthalpy at 298.15 K (kcal/mol): -1824.424059163
Atomization free energy at 298.15 K (kcal/mol): -1679.3922965561