Molecule SMILES: CCC1C(O)C2CN12
Rotational constants A, B, C (GHz): 3.14943, 1.77711, 1.38509
Dipole moment mu (Debye): 1.8303
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 966.4012
Zero-point vibrational energy (Hartree): 0.165319
Internal energy at 0 K (Hartree): -365.013508
Internal energy at 298.15 K (Hartree): -365.005262
Enthalpy at 298.15 K (Hartree): -365.004317
Free energy at 298.15 K (Hartree): -365.046194
Heat capacity at 298.15 K (cal/mol K): 30.897
Atomization energy at 0 K (kcal/mol): -1745.3742403971
Atomization energy at 298.15 K (kcal/mol): -1757.0860683731
Atomization enthalpy at 298.15 K (kcal/mol): -1767.754976391
Atomization free energy at 298.15 K (kcal/mol): -1618.7636319941