Molecule SMILES: CC12C=CC3(O)C1NC23
Rotational constants A, B, C (GHz): 2.97542, 1.88069, 1.33795
Dipole moment mu (Debye): 2.0991
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 963.8023
Zero-point vibrational energy (Hartree): 0.147705
Internal energy at 0 K (Hartree): -401.870532
Internal energy at 298.15 K (Hartree): -401.863031
Enthalpy at 298.15 K (Hartree): -401.862087
Free energy at 298.15 K (Hartree): -401.901686
Heat capacity at 298.15 K (cal/mol K): 31.144
Atomization energy at 0 K (kcal/mol): -1752.1500825791
Atomization energy at 298.15 K (kcal/mol): -1763.441479525
Atomization enthalpy at 298.15 K (kcal/mol): -1773.517391538
Atomization free energy at 298.15 K (kcal/mol): -1628.821973755