Molecule SMILES: CC(O)C1=NC(C)=NO1
Rotational constants A, B, C (GHz): 4.20233, 0.9812, 0.92985
Dipole moment mu (Debye): 1.3549
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1321.7287
Zero-point vibrational energy (Hartree): 0.134745
Internal energy at 0 K (Hartree): -455.158758
Internal energy at 298.15 K (Hartree): -455.14964
Enthalpy at 298.15 K (Hartree): -455.148696
Free energy at 298.15 K (Hartree): -455.193423
Heat capacity at 298.15 K (cal/mol K): 32.364
Atomization energy at 0 K (kcal/mol): -1647.734467506
Atomization energy at 298.15 K (kcal/mol): -1657.121374637
Atomization enthalpy at 298.15 K (kcal/mol): -1666.604290645
Atomization free energy at 298.15 K (kcal/mol): -1532.730893076