Molecule SMILES: CN1C2C3CC2C(=O)C13
Rotational constants A, B, C (GHz): 2.86493, 1.78591, 1.37178
Dipole moment mu (Debye): 3.7624
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 976.1416
Zero-point vibrational energy (Hartree): 0.149038
Internal energy at 0 K (Hartree): -401.902175
Internal energy at 298.15 K (Hartree): -401.895125
Enthalpy at 298.15 K (Hartree): -401.894181
Free energy at 298.15 K (Hartree): -401.933347
Heat capacity at 298.15 K (cal/mol K): 28.642
Atomization energy at 0 K (kcal/mol): -1772.006349866
Atomization energy at 298.15 K (kcal/mol): -1783.5807533711
Atomization enthalpy at 298.15 K (kcal/mol): -1793.656665384
Atomization free energy at 298.15 K (kcal/mol): -1648.6895362041