Molecule SMILES: CCC1(O)C2C3CN2C13
Rotational constants A, B, C (GHz): 3.70251, 1.28572, 1.14352
Dipole moment mu (Debye): 2.0056
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1145.4104
Zero-point vibrational energy (Hartree): 0.170809
Internal energy at 0 K (Hartree): -403.051663
Internal energy at 298.15 K (Hartree): -403.043572
Enthalpy at 298.15 K (Hartree): -403.042628
Free energy at 298.15 K (Hartree): -403.084106
Heat capacity at 298.15 K (cal/mol K): 32.234
Atomization energy at 0 K (kcal/mol): -1865.4687953441
Atomization energy at 298.15 K (kcal/mol): -1878.167067468
Atomization enthalpy at 298.15 K (kcal/mol): -1889.428971491
Atomization free energy at 298.15 K (kcal/mol): -1729.5785838491