Molecule SMILES: CC1NC11C2CCC1O2
Rotational constants A, B, C (GHz): 3.00995, 1.43609, 1.26565
Dipole moment mu (Debye): 2.5026
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1088.021
Zero-point vibrational energy (Hartree): 0.172218
Internal energy at 0 K (Hartree): -403.098081
Internal energy at 298.15 K (Hartree): -403.090205
Enthalpy at 298.15 K (Hartree): -403.089261
Free energy at 298.15 K (Hartree): -403.130276
Heat capacity at 298.15 K (cal/mol K): 31.311
Atomization energy at 0 K (kcal/mol): -1894.596508106
Atomization energy at 298.15 K (kcal/mol): -1907.4296946651
Atomization enthalpy at 298.15 K (kcal/mol): -1918.691598688
Atomization free energy at 298.15 K (kcal/mol): -1758.550674379