Molecule SMILES: CN1C2CC=CC(O)C12
Rotational constants A, B, C (GHz): 2.15432, 1.82882, 1.36272
Dipole moment mu (Debye): 2.147
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1039.2037
Zero-point vibrational energy (Hartree): 0.171972
Internal energy at 0 K (Hartree): -403.121921
Internal energy at 298.15 K (Hartree): -403.113458
Enthalpy at 298.15 K (Hartree): -403.112514
Free energy at 298.15 K (Hartree): -403.154517
Heat capacity at 298.15 K (cal/mol K): 33.032
Atomization energy at 0 K (kcal/mol): -1909.556322666
Atomization energy at 298.15 K (kcal/mol): -1922.021161442
Atomization enthalpy at 298.15 K (kcal/mol): -1933.283065465
Atomization free energy at 298.15 K (kcal/mol): -1773.762120048