Molecule SMILES: CC1NC2CC2OC1=O
Rotational constants A, B, C (GHz): 2.88492, 1.57364, 1.10898
Dipole moment mu (Debye): 4.4699
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1093.1544
Zero-point vibrational energy (Hartree): 0.14842
Internal energy at 0 K (Hartree): -439.097288
Internal energy at 298.15 K (Hartree): -439.089318
Enthalpy at 298.15 K (Hartree): -439.088374
Free energy at 298.15 K (Hartree): -439.129759
Heat capacity at 298.15 K (cal/mol K): 30.929
Atomization energy at 0 K (kcal/mol): -1757.76566062
Atomization energy at 298.15 K (kcal/mol): -1768.762128336
Atomization enthalpy at 298.15 K (kcal/mol): -1778.838040349
Atomization free energy at 298.15 K (kcal/mol): -1635.007957477