Molecule SMILES: CC1(C=O)C2CN=CN12
Rotational constants A, B, C (GHz): 3.99925, 1.1912, 1.15836
Dipole moment mu (Debye): 1.4883
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1093.034
Zero-point vibrational energy (Hartree): 0.135804
Internal energy at 0 K (Hartree): -418.000348
Internal energy at 298.15 K (Hartree): -417.992287
Enthalpy at 298.15 K (Hartree): -417.991343
Free energy at 298.15 K (Hartree): -418.033008
Heat capacity at 298.15 K (cal/mol K): 30.029
Atomization energy at 0 K (kcal/mol): -1685.006619579
Atomization energy at 298.15 K (kcal/mol): -1695.057431232
Atomization enthalpy at 298.15 K (kcal/mol): -1704.54034724
Atomization free energy at 298.15 K (kcal/mol): -1569.000913276