Molecule SMILES: COC1CN2CC12C=O
Rotational constants A, B, C (GHz): 2.45089, 1.40259, 1.05259
Dipole moment mu (Debye): 3.2691
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1170.3071
Zero-point vibrational energy (Hartree): 0.145885
Internal energy at 0 K (Hartree): -439.031871
Internal energy at 298.15 K (Hartree): -439.023003
Enthalpy at 298.15 K (Hartree): -439.022058
Free energy at 298.15 K (Hartree): -439.065926
Heat capacity at 298.15 K (cal/mol K): 31.834
Atomization energy at 0 K (kcal/mol): -1716.7159043671
Atomization energy at 298.15 K (kcal/mol): -1727.1488690011
Atomization enthalpy at 298.15 K (kcal/mol): -1737.224153505
Atomization free energy at 298.15 K (kcal/mol): -1594.95217548