Molecule SMILES: CC1C(C2CO2)N1C=O
Rotational constants A, B, C (GHz): 2.85022, 1.10228, 0.93414
Dipole moment mu (Debye): 2.2614
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1285.7621
Zero-point vibrational energy (Hartree): 0.145805
Internal energy at 0 K (Hartree): -439.052055
Internal energy at 298.15 K (Hartree): -439.042936
Enthalpy at 298.15 K (Hartree): -439.041992
Free energy at 298.15 K (Hartree): -439.086638
Heat capacity at 298.15 K (cal/mol K): 32.344
Atomization energy at 0 K (kcal/mol): -1729.3815460231
Atomization energy at 298.15 K (kcal/mol): -1739.6570058981
Atomization enthalpy at 298.15 K (kcal/mol): -1749.732917911
Atomization free energy at 298.15 K (kcal/mol): -1607.9491418881