Molecule SMILES: CN1C2CC(CO)=CC12
Rotational constants A, B, C (GHz): 3.27698, 1.09207, 1.05223
Dipole moment mu (Debye): 2.7274
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1247.4098
Zero-point vibrational energy (Hartree): 0.170752
Internal energy at 0 K (Hartree): -403.118466
Internal energy at 298.15 K (Hartree): -403.109579
Enthalpy at 298.15 K (Hartree): -403.108634
Free energy at 298.15 K (Hartree): -403.152082
Heat capacity at 298.15 K (cal/mol K): 33.524
Atomization energy at 0 K (kcal/mol): -1907.3882790711
Atomization energy at 298.15 K (kcal/mol): -1919.5870540311
Atomization enthalpy at 298.15 K (kcal/mol): -1930.848330545
Atomization free energy at 298.15 K (kcal/mol): -1772.234135633