Molecule SMILES: c1c(cn2c1CC2)CO
Rotational constants A, B, C (GHz): 5.14559, 0.99038, 0.85965
Dipole moment mu (Debye): 3.2892
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1334.7768
Zero-point vibrational energy (Hartree): 0.149342
Internal energy at 0 K (Hartree): -401.943564
Internal energy at 298.15 K (Hartree): -401.935353
Enthalpy at 298.15 K (Hartree): -401.934409
Free energy at 298.15 K (Hartree): -401.977056
Heat capacity at 298.15 K (cal/mol K): 30.483
Atomization energy at 0 K (kcal/mol): -1797.978319867
Atomization energy at 298.15 K (kcal/mol): -1808.8241854231
Atomization enthalpy at 298.15 K (kcal/mol): -1818.900097436
Atomization free energy at 298.15 K (kcal/mol): -1676.117327085