Molecule SMILES: CC(CO)C1=NOC=C1
Rotational constants A, B, C (GHz): 3.80629, 0.91297, 0.87927
Dipole moment mu (Debye): 1.5516
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1364.4219
Zero-point vibrational energy (Hartree): 0.147308
Internal energy at 0 K (Hartree): -439.078894
Internal energy at 298.15 K (Hartree): -439.069982
Enthalpy at 298.15 K (Hartree): -439.069038
Free energy at 298.15 K (Hartree): -439.113451
Heat capacity at 298.15 K (cal/mol K): 32.259
Atomization energy at 0 K (kcal/mol): -1746.223260074
Atomization energy at 298.15 K (kcal/mol): -1756.628614312
Atomization enthalpy at 298.15 K (kcal/mol): -1766.704526325
Atomization free energy at 298.15 K (kcal/mol): -1624.774540705