Molecule SMILES: CN1CC2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.43879, 2.00093, 1.38983
Dipole moment mu (Debye): 2.9536
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 966.5684
Zero-point vibrational energy (Hartree): 0.149024
Internal energy at 0 K (Hartree): -401.931167
Internal energy at 298.15 K (Hartree): -401.923796
Enthalpy at 298.15 K (Hartree): -401.922852
Free energy at 298.15 K (Hartree): -401.962906
Heat capacity at 298.15 K (cal/mol K): 29.084
Atomization energy at 0 K (kcal/mol): -1790.1990907941
Atomization energy at 298.15 K (kcal/mol): -1801.57206391
Atomization enthalpy at 298.15 K (kcal/mol): -1811.647975923
Atomization free energy at 298.15 K (kcal/mol): -1667.238074735