Molecule SMILES: CCC12C(O)C1C1NC21
Rotational constants A, B, C (GHz): 2.48623, 1.43307, 1.22675
Dipole moment mu (Debye): 3.4768
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1134.7393
Zero-point vibrational energy (Hartree): 0.1708
Internal energy at 0 K (Hartree): -403.060574
Internal energy at 298.15 K (Hartree): -403.052206
Enthalpy at 298.15 K (Hartree): -403.051262
Free energy at 298.15 K (Hartree): -403.093427
Heat capacity at 298.15 K (cal/mol K): 33.148
Atomization energy at 0 K (kcal/mol): -1871.060528043
Atomization energy at 298.15 K (kcal/mol): -1883.5849801741
Atomization enthalpy at 298.15 K (kcal/mol): -1894.846884197
Atomization free energy at 298.15 K (kcal/mol): -1735.4275952381