Molecule SMILES: CC1(O)CN2C3CC1C23
Rotational constants A, B, C (GHz): 2.98437, 1.64512, 1.47952
Dipole moment mu (Debye): 1.7869
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 981.8959
Zero-point vibrational energy (Hartree): 0.171955
Internal energy at 0 K (Hartree): -403.113185
Internal energy at 298.15 K (Hartree): -403.105489
Enthalpy at 298.15 K (Hartree): -403.104545
Free energy at 298.15 K (Hartree): -403.144647
Heat capacity at 298.15 K (cal/mol K): 31.847
Atomization energy at 0 K (kcal/mol): -1904.074404042
Atomization energy at 298.15 K (kcal/mol): -1917.020542221
Atomization enthalpy at 298.15 K (kcal/mol): -1928.282446244
Atomization free energy at 298.15 K (kcal/mol): -1767.568606218