Molecule SMILES: CC1OC2(C)C1NC2=O
Rotational constants A, B, C (GHz): 2.42956, 1.6264, 1.27707
Dipole moment mu (Debye): 4.1864
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1061.6611
Zero-point vibrational energy (Hartree): 0.146617
Internal energy at 0 K (Hartree): -439.09323
Internal energy at 298.15 K (Hartree): -439.084624
Enthalpy at 298.15 K (Hartree): -439.08368
Free energy at 298.15 K (Hartree): -439.126176
Heat capacity at 298.15 K (cal/mol K): 32.43
Atomization energy at 0 K (kcal/mol): -1755.2192290981
Atomization energy at 298.15 K (kcal/mol): -1765.8166010901
Atomization enthalpy at 298.15 K (kcal/mol): -1775.892513103
Atomization free energy at 298.15 K (kcal/mol): -1632.7595927301