Molecule SMILES: O=CC12CCC3CC1N23
Rotational constants A, B, C (GHz): 3.41585, 1.48675, 1.2336
Dipole moment mu (Debye): 3.3739
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1029.2629
Zero-point vibrational energy (Hartree): 0.149453
Internal energy at 0 K (Hartree): -401.932926
Internal energy at 298.15 K (Hartree): -401.925741
Enthalpy at 298.15 K (Hartree): -401.924796
Free energy at 298.15 K (Hartree): -401.964517
Heat capacity at 298.15 K (cal/mol K): 28.443
Atomization energy at 0 K (kcal/mol): -1791.3028791251
Atomization energy at 298.15 K (kcal/mol): -1802.7925689151
Atomization enthalpy at 298.15 K (kcal/mol): -1812.867853419
Atomization free energy at 298.15 K (kcal/mol): -1668.2489917341