Molecule SMILES: CC12CN1CC=CC2O
Rotational constants A, B, C (GHz): 2.22823, 1.8672, 1.23814
Dipole moment mu (Debye): 1.4466
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1069.1378
Zero-point vibrational energy (Hartree): 0.171388
Internal energy at 0 K (Hartree): -403.131476
Internal energy at 298.15 K (Hartree): -403.123017
Enthalpy at 298.15 K (Hartree): -403.122073
Free energy at 298.15 K (Hartree): -403.163953
Heat capacity at 298.15 K (cal/mol K): 33.535
Atomization energy at 0 K (kcal/mol): -1915.5521711611
Atomization energy at 298.15 K (kcal/mol): -1928.0195199731
Atomization enthalpy at 298.15 K (kcal/mol): -1939.281423996
Atomization free energy at 298.15 K (kcal/mol): -1779.683294972