Molecule SMILES: CC1N2C3CC1(O)C23C
Rotational constants A, B, C (GHz): 2.34305, 1.66899, 1.41924
Dipole moment mu (Debye): 2.266
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1052.3134
Zero-point vibrational energy (Hartree): 0.169926
Internal energy at 0 K (Hartree): -403.094309
Internal energy at 298.15 K (Hartree): -403.08553
Enthalpy at 298.15 K (Hartree): -403.084586
Free energy at 298.15 K (Hartree): -403.127027
Heat capacity at 298.15 K (cal/mol K): 34.202
Atomization energy at 0 K (kcal/mol): -1892.229544158
Atomization energy at 298.15 K (kcal/mol): -1904.4960900901
Atomization enthalpy at 298.15 K (kcal/mol): -1915.757994113
Atomization free energy at 298.15 K (kcal/mol): -1756.511897638