Molecule SMILES: CCC1(O)C2C3CN3C12
Rotational constants A, B, C (GHz): 2.60994, 1.53266, 1.18135
Dipole moment mu (Debye): 1.5341
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1111.8174
Zero-point vibrational energy (Hartree): 0.169726
Internal energy at 0 K (Hartree): -403.042087
Internal energy at 298.15 K (Hartree): -403.033453
Enthalpy at 298.15 K (Hartree): -403.032509
Free energy at 298.15 K (Hartree): -403.075087
Heat capacity at 298.15 K (cal/mol K): 33.991
Atomization energy at 0 K (kcal/mol): -1859.45976916
Atomization energy at 298.15 K (kcal/mol): -1871.817303897
Atomization enthalpy at 298.15 K (kcal/mol): -1883.07920792
Atomization free energy at 298.15 K (kcal/mol): -1723.919080178