Molecule SMILES: CC12CC=C(CO)C1N2
Rotational constants A, B, C (GHz): 3.99881, 1.02093, 0.91084
Dipole moment mu (Debye): 1.5276
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1337.1321
Zero-point vibrational energy (Hartree): 0.170874
Internal energy at 0 K (Hartree): -403.13402
Internal energy at 298.15 K (Hartree): -403.125029
Enthalpy at 298.15 K (Hartree): -403.124085
Free energy at 298.15 K (Hartree): -403.167582
Heat capacity at 298.15 K (cal/mol K): 34.073
Atomization energy at 0 K (kcal/mol): -1917.1485540571
Atomization energy at 298.15 K (kcal/mol): -1929.2820680811
Atomization enthalpy at 298.15 K (kcal/mol): -1940.543972104
Atomization free energy at 298.15 K (kcal/mol): -1781.9605251331