Molecule SMILES: CC1C2OC2C1NC=O
Rotational constants A, B, C (GHz): 3.03811, 1.16833, 1.00966
Dipole moment mu (Debye): 2.5728
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1211.3466
Zero-point vibrational energy (Hartree): 0.147173
Internal energy at 0 K (Hartree): -439.073262
Internal energy at 298.15 K (Hartree): -439.06465
Enthalpy at 298.15 K (Hartree): -439.063706
Free energy at 298.15 K (Hartree): -439.107302
Heat capacity at 298.15 K (cal/mol K): 31.59
Atomization energy at 0 K (kcal/mol): -1742.6891293861
Atomization energy at 298.15 K (kcal/mol): -1753.282736324
Atomization enthalpy at 298.15 K (kcal/mol): -1763.358648337
Atomization free energy at 298.15 K (kcal/mol): -1620.915987864