Molecule SMILES: CC1(O)C2C3N2CC=C13
Rotational constants A, B, C (GHz): 3.21114, 1.66875, 1.41428
Dipole moment mu (Debye): 0.5433
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 959.824
Zero-point vibrational energy (Hartree): 0.146684
Internal energy at 0 K (Hartree): -401.823654
Internal energy at 298.15 K (Hartree): -401.816064
Enthalpy at 298.15 K (Hartree): -401.81512
Free energy at 298.15 K (Hartree): -401.855006
Heat capacity at 298.15 K (cal/mol K): 31.19
Atomization energy at 0 K (kcal/mol): -1722.733715677
Atomization energy at 298.15 K (kcal/mol): -1733.969264322
Atomization enthalpy at 298.15 K (kcal/mol): -1744.045176335
Atomization free energy at 298.15 K (kcal/mol): -1599.529853635