Molecule SMILES: CC1C2C3CC3(O)CN12
Rotational constants A, B, C (GHz): 2.73225, 1.58953, 1.38011
Dipole moment mu (Debye): 1.177
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1029.964
Zero-point vibrational energy (Hartree): 0.171768
Internal energy at 0 K (Hartree): -403.112267
Internal energy at 298.15 K (Hartree): -403.104161
Enthalpy at 298.15 K (Hartree): -403.103217
Free energy at 298.15 K (Hartree): -403.144331
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1903.49835078
Atomization energy at 298.15 K (kcal/mol): -1916.1872102691
Atomization enthalpy at 298.15 K (kcal/mol): -1927.449114292
Atomization free energy at 298.15 K (kcal/mol): -1767.3703133741