Molecule SMILES: CC1OC(C=C1)C(N)=O
Rotational constants A, B, C (GHz): 3.70919, 1.11252, 0.9522
Dipole moment mu (Debye): 3.271
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1254.6858
Zero-point vibrational energy (Hartree): 0.147266
Internal energy at 0 K (Hartree): -439.130321
Internal energy at 298.15 K (Hartree): -439.121424
Enthalpy at 298.15 K (Hartree): -439.12048
Free energy at 298.15 K (Hartree): -439.164402
Heat capacity at 298.15 K (cal/mol K): 33.026
Atomization energy at 0 K (kcal/mol): -1778.4941654171
Atomization energy at 298.15 K (kcal/mol): -1788.9089322901
Atomization enthalpy at 298.15 K (kcal/mol): -1798.984844303
Atomization free energy at 298.15 K (kcal/mol): -1656.7467517641