Molecule SMILES: O=CC1C2CC1C(=O)N2
Rotational constants A, B, C (GHz): 3.82567, 1.22078, 1.14096
Dipole moment mu (Debye): 3.5884
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1073.006
Zero-point vibrational energy (Hartree): 0.125367
Internal energy at 0 K (Hartree): -437.896326
Internal energy at 298.15 K (Hartree): -437.889015
Enthalpy at 298.15 K (Hartree): -437.888071
Free energy at 298.15 K (Hartree): -437.928362
Heat capacity at 298.15 K (cal/mol K): 28.059
Atomization energy at 0 K (kcal/mol): -1632.0028168761
Atomization energy at 298.15 K (kcal/mol): -1641.635707535
Atomization enthalpy at 298.15 K (kcal/mol): -1650.525627538
Atomization free energy at 298.15 K (kcal/mol): -1522.3431090901