Molecule SMILES: CC1C2C(CO)N2C1=O
Rotational constants A, B, C (GHz): 2.32437, 1.36376, 1.25191
Dipole moment mu (Debye): 3.6362
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1118.3245
Zero-point vibrational energy (Hartree): 0.146696
Internal energy at 0 K (Hartree): -439.057491
Internal energy at 298.15 K (Hartree): -439.048564
Enthalpy at 298.15 K (Hartree): -439.047619
Free energy at 298.15 K (Hartree): -439.091535
Heat capacity at 298.15 K (cal/mol K): 32.636
Atomization energy at 0 K (kcal/mol): -1732.7926849471
Atomization energy at 298.15 K (kcal/mol): -1743.1886265501
Atomization enthalpy at 298.15 K (kcal/mol): -1753.263911054
Atomization free energy at 298.15 K (kcal/mol): -1611.0220534611