Molecule SMILES: CCC1(O)C2C3NC3C12
Rotational constants A, B, C (GHz): 2.75125, 1.46553, 1.16585
Dipole moment mu (Debye): 1.9889
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1125.3954
Zero-point vibrational energy (Hartree): 0.169683
Internal energy at 0 K (Hartree): -403.047115
Internal energy at 298.15 K (Hartree): -403.038446
Enthalpy at 298.15 K (Hartree): -403.037502
Free energy at 298.15 K (Hartree): -403.080292
Heat capacity at 298.15 K (cal/mol K): 34.259
Atomization energy at 0 K (kcal/mol): -1862.6148844121
Atomization energy at 298.15 K (kcal/mol): -1874.9504563341
Atomization enthalpy at 298.15 K (kcal/mol): -1886.212360357
Atomization free energy at 298.15 K (kcal/mol): -1727.185264523