Molecule SMILES: CC1=CC(O)CN2CC12
Rotational constants A, B, C (GHz): 2.36064, 1.55426, 1.02231
Dipole moment mu (Debye): 1.9913
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1195.6697
Zero-point vibrational energy (Hartree): 0.171263
Internal energy at 0 K (Hartree): -403.126919
Internal energy at 298.15 K (Hartree): -403.118238
Enthalpy at 298.15 K (Hartree): -403.117294
Free energy at 298.15 K (Hartree): -403.159964
Heat capacity at 298.15 K (cal/mol K): 33.492
Atomization energy at 0 K (kcal/mol): -1912.6926126481
Atomization energy at 298.15 K (kcal/mol): -1925.0206544621
Atomization enthalpy at 298.15 K (kcal/mol): -1936.282558485
Atomization free energy at 298.15 K (kcal/mol): -1777.180161571