Molecule SMILES: c1cn2c(cc1=O)CC2
Rotational constants A, B, C (GHz): 4.06618, 1.35173, 1.02773
Dipole moment mu (Debye): 7.0084
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1107.1873
Zero-point vibrational energy (Hartree): 0.127152
Internal energy at 0 K (Hartree): -400.78909
Internal energy at 298.15 K (Hartree): -400.782088
Enthalpy at 298.15 K (Hartree): -400.781144
Free energy at 298.15 K (Hartree): -400.820638
Heat capacity at 298.15 K (cal/mol K): 27.191
Atomization energy at 0 K (kcal/mol): -1701.387114515
Atomization energy at 298.15 K (kcal/mol): -1711.214532964
Atomization enthalpy at 298.15 K (kcal/mol): -1720.104452967
Atomization free energy at 298.15 K (kcal/mol): -1591.677206009