Molecule SMILES: CN1C2C3C=CC2(O)C13
Rotational constants A, B, C (GHz): 3.12205, 1.80577, 1.32681
Dipole moment mu (Debye): 1.9189
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 971.606
Zero-point vibrational energy (Hartree): 0.146927
Internal energy at 0 K (Hartree): -401.854494
Internal energy at 298.15 K (Hartree): -401.846875
Enthalpy at 298.15 K (Hartree): -401.845931
Free energy at 298.15 K (Hartree): -401.885901
Heat capacity at 298.15 K (cal/mol K): 31.105
Atomization energy at 0 K (kcal/mol): -1742.086093237
Atomization energy at 298.15 K (kcal/mol): -1753.3034441211
Atomization enthalpy at 298.15 K (kcal/mol): -1763.379356134
Atomization free energy at 298.15 K (kcal/mol): -1618.91674419