Molecule SMILES: Cn1c(cnn1)CO
Rotational constants A, B, C (GHz): 3.50487, 1.82189, 1.21713
Dipole moment mu (Debye): 6.032
Isotropic polarizability alpha (Bohr^3): 63.45
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 942.6321
Zero-point vibrational energy (Hartree): 0.119287
Internal energy at 0 K (Hartree): -395.969822
Internal energy at 298.15 K (Hartree): -395.961862
Enthalpy at 298.15 K (Hartree): -395.960918
Free energy at 298.15 K (Hartree): -396.002974
Heat capacity at 298.15 K (cal/mol K): 27.342
Atomization energy at 0 K (kcal/mol): -1421.095159449
Atomization energy at 298.15 K (kcal/mol): -1429.430989005
Atomization enthalpy at 298.15 K (kcal/mol): -1437.728540512
Atomization free energy at 298.15 K (kcal/mol): -1320.902679946