Molecule SMILES: CCC1(COC=O)CN1
Rotational constants A, B, C (GHz): 2.31958, 1.15952, 0.95489
Dipole moment mu (Debye): 4.7954
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1320.2354
Zero-point vibrational energy (Hartree): 0.169692
Internal energy at 0 K (Hartree): -440.282941
Internal energy at 298.15 K (Hartree): -440.273165
Enthalpy at 298.15 K (Hartree): -440.272221
Free energy at 298.15 K (Hartree): -440.318583
Heat capacity at 298.15 K (cal/mol K): 34.902
Atomization energy at 0 K (kcal/mol): -1873.9219690831
Atomization energy at 298.15 K (kcal/mol): -1885.562261033
Atomization enthalpy at 298.15 K (kcal/mol): -1896.8241650561
Atomization free energy at 298.15 K (kcal/mol): -1739.783135207