Molecule SMILES: CCC1C2CN2C1C=O
Rotational constants A, B, C (GHz): 2.15442, 1.54015, 1.09667
Dipole moment mu (Debye): 3.2788
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1181.5555
Zero-point vibrational energy (Hartree): 0.169974
Internal energy at 0 K (Hartree): -403.107092
Internal energy at 298.15 K (Hartree): -403.098113
Enthalpy at 298.15 K (Hartree): -403.097169
Free energy at 298.15 K (Hartree): -403.141186
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1900.2509917051
Atomization energy at 298.15 K (kcal/mol): -1912.3920358371
Atomization enthalpy at 298.15 K (kcal/mol): -1923.65393986
Atomization free energy at 298.15 K (kcal/mol): -1765.3967975691