Molecule SMILES: CN1C2C3CC3(O)C12C
Rotational constants A, B, C (GHz): 2.15036, 1.70656, 1.53115
Dipole moment mu (Debye): 1.7664
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1033.1601
Zero-point vibrational energy (Hartree): 0.169302
Internal energy at 0 K (Hartree): -403.082493
Internal energy at 298.15 K (Hartree): -403.07348
Enthalpy at 298.15 K (Hartree): -403.072536
Free energy at 298.15 K (Hartree): -403.115393
Heat capacity at 298.15 K (cal/mol K): 34.85
Atomization energy at 0 K (kcal/mol): -1884.814897814
Atomization energy at 298.15 K (kcal/mol): -1896.9346066401
Atomization enthalpy at 298.15 K (kcal/mol): -1908.196510663
Atomization free energy at 298.15 K (kcal/mol): -1749.211457932