Molecule SMILES: CCC1C2C3OCC3N12
Rotational constants A, B, C (GHz): 2.71349, 1.53452, 1.30334
Dipole moment mu (Debye): 0.1466
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1072.4932
Zero-point vibrational energy (Hartree): 0.171915
Internal energy at 0 K (Hartree): -403.055722
Internal energy at 298.15 K (Hartree): -403.047849
Enthalpy at 298.15 K (Hartree): -403.046904
Free energy at 298.15 K (Hartree): -403.087984
Heat capacity at 298.15 K (cal/mol K): 31.125
Atomization energy at 0 K (kcal/mol): -1868.0158543751
Atomization energy at 298.15 K (kcal/mol): -1880.8509234611
Atomization enthalpy at 298.15 K (kcal/mol): -1892.112199975
Atomization free energy at 298.15 K (kcal/mol): -1732.0120637511