Molecule SMILES: CC12C3CN1C2(C3)C=O
Rotational constants A, B, C (GHz): 2.70467, 1.52029, 1.26424
Dipole moment mu (Debye): 3.573
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1057.7301
Zero-point vibrational energy (Hartree): 0.147239
Internal energy at 0 K (Hartree): -401.900902
Internal energy at 298.15 K (Hartree): -401.892897
Enthalpy at 298.15 K (Hartree): -401.891953
Free energy at 298.15 K (Hartree): -401.93338
Heat capacity at 298.15 K (cal/mol K): 30.51
Atomization energy at 0 K (kcal/mol): -1771.207530909
Atomization energy at 298.15 K (kcal/mol): -1782.1826633191
Atomization enthalpy at 298.15 K (kcal/mol): -1792.258575332
Atomization free energy at 298.15 K (kcal/mol): -1648.710244001