Molecule SMILES: CC(O)C1=NC(N)=CO1
Rotational constants A, B, C (GHz): 4.09316, 0.97827, 0.93146
Dipole moment mu (Debye): 2.0176
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1307.9318
Zero-point vibrational energy (Hartree): 0.135936
Internal energy at 0 K (Hartree): -455.174477
Internal energy at 298.15 K (Hartree): -455.165436
Enthalpy at 298.15 K (Hartree): -455.164492
Free energy at 298.15 K (Hartree): -455.208687
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1657.5982814771
Atomization energy at 298.15 K (kcal/mol): -1667.033506801
Atomization enthalpy at 298.15 K (kcal/mol): -1676.516422809
Atomization free energy at 298.15 K (kcal/mol): -1542.309190452