Molecule SMILES: CN=C1OC2(CC12)C=O
Rotational constants A, B, C (GHz): 3.24576, 1.17232, 0.94974
Dipole moment mu (Debye): 3.0804
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1234.9306
Zero-point vibrational energy (Hartree): 0.122204
Internal energy at 0 K (Hartree): -437.857253
Internal energy at 298.15 K (Hartree): -437.848723
Enthalpy at 298.15 K (Hartree): -437.847778
Free energy at 298.15 K (Hartree): -437.891012
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -1607.4841577191
Atomization energy at 298.15 K (kcal/mol): -1616.352114907
Atomization enthalpy at 298.15 K (kcal/mol): -1625.241407401
Atomization free energy at 298.15 K (kcal/mol): -1498.90564794