Molecule SMILES: CC12OC(=N)C1C2CO
Rotational constants A, B, C (GHz): 2.1222, 1.55682, 1.06235
Dipole moment mu (Debye): 2.8434
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1169.8267
Zero-point vibrational energy (Hartree): 0.146506
Internal energy at 0 K (Hartree): -439.05669
Internal energy at 298.15 K (Hartree): -439.047794
Enthalpy at 298.15 K (Hartree): -439.04685
Free energy at 298.15 K (Hartree): -439.090651
Heat capacity at 298.15 K (cal/mol K): 33.096
Atomization energy at 0 K (kcal/mol): -1732.290050238
Atomization energy at 298.15 K (kcal/mol): -1742.7054446201
Atomization enthalpy at 298.15 K (kcal/mol): -1752.781356633
Atomization free energy at 298.15 K (kcal/mol): -1610.467335505